Version2.5
2022-11-23T13:42:30Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
09-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CCN(C)N=C(C#C)C1C
RHF
6-31G(d)
(6D,7F)
CC1CCN(C)N=C(C#C)C1C
C1[X(C10H16N2)]
78
C1
212
CC1CCN(C)N=C(C#C)C1C
C#CC1=NN(C)CCC(C1C)C
CC1CCN(C)N=C(C#C)C1C
InChIKey=ZXBBUSCLDILNHL-UHFFFAOYSA-N
InChI=1S/C10H16N2/c1-5-10-9(3)8(2)6-7-12(4)11-10/h1,8-9H,6-7H2,2-4H3
InChI=1/C10H16N2/c1-5-10-9(3)8(2)6-7-12(4)11-10/h1,8-9H,6-7H2,2-4H3
CC1CCN(C)N=C(C#C)C1C
C01[X(C10H16N2)]
78
C1
212
CC1CCN(C)N=C(C#C)C1C
CC[C@@H]1NN(C)CC[C@@H]([C@@H]1C)C
CC[C@@H]1NN(C)CC[C@H](C)[C@@H]1C
InChIKey=CHQFXEALLLVDIA-GUBZILKMSA-N
InChI=1S/C10H22N2/c1-5-10-9(3)8(2)6-7-12(4)11-10/h8-11H,5-7H2,1-4H3/t8-,9-,10-/m0/s1
InChI=1/C10H22N2/c1-5-10-9(3)8(2)6-7-12(4)11-10/h8-11H,5-7H2,1-4H3/t8-,9-,10-/m0/s1
4.963747825866D+02
-2.610176067621D+03
726.1460792663
-496.7736775
1-A
2158.6097
45
167
212
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.13073 0.21894 0.22893 0.24707 0.26522 0.27268 0.27941 0.28299 0.29548 0.30104 0.30940 0.31689 0.32689 0.32957 0.33643 0.35045 0.35439 0.35819 0.36618 0.38869 0.39452 0.42302 0.42471 0.44849 0.45566 0.46371 0.48348 0.49077 0.53907 0.62434 0.63186 0.68532 0.69965 0.72440 0.73193 0.75773 0.76299 0.77014 0.78146 0.80841 0.82689 0.83323 0.85752 0.87107 0.88193 0.90722 0.92882 0.93803 0.94467 0.95718 0.96850 0.98804 1.00886 1.01150 1.04594 1.04991 1.05499 1.08066 1.09832 1.10488 1.11518 1.12970 1.14143 1.15222 1.16514 1.17171 1.17674 1.17973 1.18280 1.19615 1.20187 1.21309 1.23439 1.24486 1.25132 1.25623 1.27276 1.28535 1.29397 1.32329 1.34203 1.39692 1.43088 1.48259 1.51081 1.55953 1.56963 1.63380 1.65845 1.68003 1.70528 1.73097 1.74336 1.76788 1.81150 1.81655 1.85314 1.86564 1.89481 1.91892 1.96934 1.98314 2.01975 2.03451 2.09328 2.09765 2.11388 2.16307 2.18637 2.19063 2.21786 2.24710 2.25241 2.27638 2.29851 2.31039 2.32086 2.33041 2.34800 2.37754 2.38738 2.40784 2.42713 2.46569 2.48018 2.50150 2.51980 2.56276 2.58256 2.61440 2.63802 2.65573 2.66434 2.70647 2.72295 2.73853 2.75447 2.77661 2.84840 2.87686 2.88412 2.90232 2.92855 2.97873 3.06577 3.07922 3.10881 3.12443 3.15013 3.18568 3.19110 3.22216 3.46532 3.59701 3.85724 4.47325 4.55163 4.56974 4.62199 4.69493 4.71957 4.72363 4.78623 4.89207 5.00856 5.12763 5.27116
12.28693
1.7744 -0.5184 -0.3568
1.8827
|XX|YY|ZZ|XY|XZ|YZ|
-76.2738 -65.4870 -75.0448 -0.5371 -0.4369 -0.0946
|XX|YY|ZZ|XY|XZ|YZ|
-4.0052 6.7815 -2.7763 -0.5371 -0.4369 -0.0946
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
2.4272 14.1753 0.9639 -22.9472 -0.2041 1.3829 1.3179 -3.3431 -8.3184 5.5767
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1355.8903 -1088.8062 -371.7743 0.1058 -6.7620 -81.7926 -43.9075 -5.0673 5.0666 -375.5406 -278.5548 -275.2746 -13.3594 20.3090 0.2988
0
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164.13135
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
71.9025 105.6299 138.1469 161.6106 227.4386 237.8705 240.5054 255.1447 279.9634 295.7130 330.1128 348.8450 380.8557 426.4381 449.4539 511.8192 553.4558 601.2368 614.8927 649.7566 745.8026 803.5293 811.8213 836.9595 892.2588 895.1618 966.9509 1026.8133 1049.1296 1080.8148 1100.2370 1116.9131 1159.3196 1179.9356 1216.9314 1237.7355 1256.0152 1272.9869 1287.7274 1324.6907 1361.9913 1388.7853 1442.2471 1472.7407 1488.4370 1501.1686 1539.0353 1559.7083 1563.5034 1567.8414 1569.0307 1607.7172 1631.2424 1640.0858 1641.5656 1642.0844 1645.6752 1652.9747 1653.8493 1660.9280 1903.2404 2408.1555 3161.7591 3175.5058 3178.8109 3197.4949 3204.8041 3219.5665 3235.8756 3241.8881 3261.6839 3262.8879 3266.9169 3273.3982 3278.5616 3319.0559 3320.7833 3664.4723
3.2686 2.7069 3.3874 3.2616 1.3719 1.2317 2.0997 1.2726 1.7739 2.1335 2.2573 4.1946 3.0943 2.9499 3.0770 4.9036 4.1350 2.1163 3.6092 3.1190 5.1147 1.3368 1.3265 3.5377 2.6288 2.7115 2.0718 2.1748 1.4225 1.9299 1.8222 1.8699 2.1018 1.9774 1.8145 1.9128 2.2778 2.5010 1.6978 2.0833 1.4799 2.4483 1.3058 1.2723 1.3545 1.3141 1.4956 1.4338 1.3066 1.2364 1.5773 1.1934 1.0964 1.0537 1.0512 1.0834 1.0496 1.0557 1.0525 1.0611 10.6817 5.7745 1.0716 1.0830 1.0539 1.0580 1.0439 1.0440 1.0817 1.0997 1.0931 1.1026 1.1028 1.0877 1.1008 1.1027 1.1005 1.1688
0.0100 0.0178 0.0381 0.0502 0.0418 0.0411 0.0716 0.0488 0.0819 0.1099 0.1449 0.3007 0.2644 0.3161 0.3662 0.7568 0.7463 0.4507 0.8040 0.7758 1.6762 0.5085 0.5151 1.4601 1.2331 1.2802 1.1413 1.3510 0.9225 1.3283 1.2996 1.3744 1.6644 1.6220 1.5832 1.7265 2.1172 2.3879 1.6587 2.1539 1.6174 2.7821 1.6004 1.6260 1.7681 1.7447 2.0873 2.0551 1.8819 1.7907 2.2879 1.8175 1.7188 1.6700 1.6690 1.7212 1.6748 1.6994 1.6961 1.7247 22.7970 19.7302 6.3114 6.4343 6.2744 6.3732 6.3168 6.3763 6.6732 6.8098 6.8515 6.9165 6.9349 6.8668 6.9716 7.1571 7.1501 9.2474
0.2404 0.0985 2.1021 1.8214 1.5441 0.4999 2.5768 0.1636 1.2823 0.8640 0.7056 3.8503 1.6631 4.6594 4.1930 1.6924 3.3110 4.2337 9.8227 9.8992 4.5574 47.8533 46.3334 2.2260 2.1613 4.0671 5.8480 7.9112 7.1087 5.0457 11.5524 0.3297 26.8836 29.2351 25.1576 21.5224 23.3291 21.5807 8.7832 12.0992 0.9555 15.0825 8.6054 3.7421 3.7007 1.7180 11.9248 8.6745 9.3671 2.1587 3.5007 5.5375 4.7546 4.0232 6.1420 6.5388 4.4053 0.8824 8.2168 2.3164 13.6255 2.8935 20.6933 22.6811 113.2989 23.0696 48.6139 23.2052 25.4491 37.5650 17.0143 48.5602 50.6185 81.7760 51.2655 30.6244 18.2503 63.7866
2.9914 0.5896 4.3984 6.8576 0.4309 0.4474 0.9776 0.5138 0.3722 0.3080 0.7500 2.8497 4.1351 5.1954 0.8195 7.8407 2.4770 1.1007 3.9488 2.2968 10.8097 2.5392 7.4931 11.0674 4.9591 0.9161 4.1575 3.1876 1.6281 6.0840 8.9471 1.1318 4.3158 8.4140 1.3056 3.3789 6.0497 3.1958 5.3014 3.1975 3.8668 4.5686 14.5438 9.2548 8.3204 8.0088 2.2654 3.5992 1.7405 0.9295 1.5802 6.1780 8.3479 13.1934 14.3553 9.6677 29.8214 8.7861 17.0926 8.9678 180.0701 376.1583 17.6358 58.4592 149.0189 29.4717 123.1724 104.0401 94.2631 27.0693 30.0627 90.8513 31.8705 173.5201 88.6999 75.2188 25.6644 24.3756
0.7233 0.7463 0.7496 0.7480 0.7081 0.7500 0.7453 0.7220 0.7387 0.7282 0.7431 0.7073 0.6038 0.1424 0.5780 0.1723 0.6813 0.3612 0.3770 0.6140 0.6005 0.7037 0.7442 0.0288 0.7026 0.5733 0.7337 0.3300 0.7045 0.5270 0.7221 0.7296 0.2601 0.5385 0.5146 0.5153 0.4937 0.4027 0.4599 0.7066 0.6603 0.5567 0.5897 0.6357 0.7290 0.7463 0.7162 0.7462 0.7432 0.7457 0.6226 0.7008 0.7410 0.7491 0.7343 0.7272 0.7496 0.7482 0.7328 0.7483 0.3039 0.3053 0.3341 0.6557 0.1423 0.5285 0.0448 0.0927 0.0567 0.6888 0.4080 0.7483 0.6519 0.3201 0.7243 0.7229 0.7480 0.2326
0.8394 0.8547 0.8569 0.8558 0.8291 0.8571 0.8541 0.8386 0.8497 0.8427 0.8526 0.8286 0.7530 0.2493 0.7326 0.2939 0.8105 0.5307 0.5476 0.7609 0.7504 0.8261 0.8533 0.0559 0.8253 0.7288 0.8464 0.4962 0.8267 0.6903 0.8387 0.8437 0.4128 0.7000 0.6796 0.6802 0.6610 0.5741 0.6300 0.8280 0.7954 0.7153 0.7419 0.7773 0.8433 0.8547 0.8346 0.8547 0.8527 0.8544 0.7674 0.8241 0.8512 0.8566 0.8468 0.8420 0.8569 0.8560 0.8458 0.8560 0.4662 0.4678 0.5008 0.7921 0.2491 0.6915 0.0858 0.1696 0.1074 0.8157 0.5796 0.8560 0.7893 0.4849 0.8401 0.8392 0.8558 0.3774
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
6 6 6 6 7 6 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
1826.67360 1908.11753 3075.89097
0.79335 0.60876 -0.00197 -0.60871 0.79333 0.00972 0.00748 -0.00651 0.99995
1
0.04742 0.04539 0.02816
0.98799 0.94582 0.58674
103.45 151.98 198.76 232.52 327.23 342.24 346.03 367.10 402.80 425.47 474.96 501.91 547.97 613.55 646.66 736.39 796.30 865.05 884.69 934.85 1073.04 1156.10 1168.03 1204.20 1283.76 1287.94 1391.23 1477.36 1509.46 1555.05 1583.00 1606.99 1668.00 1697.66 1750.89 1780.83 1807.13 1831.54 1852.75 1905.93 1959.60 1998.15 2075.07 2118.95 2141.53 2159.85 2214.33 2244.07 2249.53 2255.77 2257.49 2313.15 2346.99 2359.72 2361.85 2362.59 2367.76 2378.26 2379.52 2389.70 2738.34 3464.80 4549.07 4568.84 4573.60 4600.48 4611.00 4632.24 4655.70 4664.35 4692.84 4694.57 4700.36 4709.69 4717.12 4775.38 4777.87 5272.36
0.264149
0.275935
0.276879
0.227205
-496.509529
-496.497743
-496.496799
-496.546473
1.666074D-04
MUNgauss
RevisionA2.1
retrievium
23-Nov-2022
GDB_13 Smiles: CC1CCN(C)N=C(C#C)C1C
RHF
6-31G(d)
(6D,10F)
C1
164.131349
|X|Y|Z|
31.031014 30.445494 16.393595
24.926678
7
|36.858105|
|12.426608|36.858105|
|7.573355|12.461132|36.858105|
|4.878827|7.406219|12.508528|36.858105|
|4.188215|6.083494|7.608749|13.042760|53.358707|
|3.193387|4.181170|5.095280|7.885161|17.843201|36.858105|
|4.084029|5.981214|5.944130|7.964498|18.639942|8.319382|53.358707|
|4.886771|7.448520|6.019448|6.501130|11.297460|5.476436|20.592300|36.858105|
|3.967119|5.225292|4.217547|4.466232|7.199244|4.184597|11.303359|13.115969|36.858105|
|3.355398|4.086168|3.371832|3.522148|5.460750|3.409493|7.634837|7.218003|16.040270|36.858105|
|7.487205|12.329611|7.398902|6.122369|8.897330|4.402100|10.300947|12.478476|7.557787|5.365120|36.858105|
|6.006571|7.302796|6.061299|5.094809|8.007509|4.233361|8.170964|7.610041|5.476257|4.279302|12.379482|36.858105|
|17.547034|8.798632|6.885483|4.569255|5.090621|2.957632|4.864746|4.063494|3.400256|2.946563|5.469041|4.547610|0.500000|
|17.544122|8.747845|5.490376|4.025247|4.961480|2.854334|5.104428|4.641671|4.047413|3.527406|6.945530|5.522331|0.301920|0.500000|
|17.556705|8.721879|6.874426|4.501243|5.459686|3.110476|5.146492|4.390145|3.564031|3.040881|6.606188|6.460351|0.302500|0.301415|0.500000|
|8.968893|17.489448|8.953718|6.853282|7.464518|3.960092|7.879993|7.127487|5.448240|4.332802|8.969355|5.446656|0.217906|0.212144|0.173709|0.500000|
|7.096361|8.909978|17.511354|8.972142|7.613946|4.254551|6.263358|4.627457|3.534991|2.942322|5.451776|4.610522|0.212867|0.143187|0.175564|0.216418|0.500000|
|6.879010|8.824485|17.541979|8.916547|9.472507|4.913402|7.135359|5.261427|3.787237|3.079341|6.661968|6.669198|0.168683|0.140614|0.204845|0.174346|0.303642|0.500000|
|4.529042|6.735030|8.812640|17.460418|12.337746|6.666763|10.234355|6.260348|4.595690|3.673337|5.509108|4.308027|0.121691|0.107597|0.111031|0.203901|0.213991|0.173673|0.500000|
|4.109746|5.478663|8.966453|17.590498|12.622655|7.821421|7.980211|4.821711|3.601246|2.962060|4.639103|4.216986|0.111167|0.095097|0.109485|0.141881|0.221696|0.217087|0.302685|0.500000|
|3.052781|3.840386|4.920871|7.132850|12.485840|17.587916|8.028864|4.409830|3.456041|2.891040|3.877705|3.895447|0.079736|0.074916|0.084434|0.099196|0.117915|0.139066|0.160035|0.233791|0.500000|
|2.906573|3.694812|4.204372|5.698403|12.504721|17.632928|10.489368|5.249902|4.228912|3.501075|4.130061|4.146683|0.073967|0.073806|0.079508|0.096925|0.098368|0.115909|0.139906|0.152391|0.301230|0.500000|
|2.955666|3.829545|4.545457|7.055663|12.208354|17.484162|9.849534|4.931165|3.999222|3.338734|3.904380|3.582587|0.077628|0.074231|0.078370|0.105836|0.110728|0.116293|0.193669|0.197717|0.298893|0.300459|0.500000|
|2.908111|3.383535|2.852992|2.958987|4.487172|2.911109|5.880486|5.154095|8.487780|18.024767|4.196592|3.530121|0.072286|0.085903|0.073902|0.099831|0.070834|0.073216|0.085977|0.070966|0.069917|0.083520|0.080162|0.500000|
|7.171111|8.999044|5.498418|4.654133|6.594409|3.584282|7.855934|9.092451|7.740514|5.935252|17.572180|8.964067|0.146033|0.220226|0.170215|0.218851|0.124663|0.139457|0.123691|0.103398|0.088744|0.095664|0.091280|0.130110|0.500000|
|5.185512|6.478968|6.529559|5.778455|9.702992|5.039796|8.623984|6.855059|4.791851|3.776618|8.716518|17.625176|0.115951|0.126075|0.157871|0.136683|0.134303|0.219707|0.127145|0.136110|0.131909|0.136217|0.112348|0.087673|0.173956|0.500000|
|6.707863|6.707905|5.538002|4.353152|6.286088|3.522186|6.189297|5.513731|4.370973|3.626680|8.754848|17.569309|0.137153|0.172820|0.227629|0.138436|0.124056|0.176521|0.103981|0.104172|0.093272|0.094977|0.084788|0.086159|0.213165|0.300579|0.500000|
|4.660764|5.403894|4.586056|4.187214|6.864640|3.898598|7.553181|7.010364|5.744547|4.631932|8.812400|17.556541|0.102868|0.127191|0.135968|0.123716|0.102327|0.135651|0.102440|0.098946|0.098425|0.111511|0.092695|0.106669|0.218501|0.302134|0.302614|0.500000|
496.374971
-2610.176763
961.785545
-70.903561
-1222.919808
726.146132
-496.773676
2.000803
400FFFFFFFFFFFE4
418A23CDFFFFFFF6
4122969DDDDDDDD7
409EF00000000000
BCE4000000000001
41134CA000000000