Version2.6
2023-02-13T11:08:15Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
27-Jan-2023
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CCC1=NN=CCC(CC1)C#C
RHF
6-31G(d)
(6D,7F)
CCC1=NN=CCC(CC1)C#C
C1[X(C10H14N2)]
72
C1
208
CCC1=NN=CCC(CC1)C#C
C#CC1CC=NN=C(CC1)CC
CCC1=NN=CCC(CC1)C#C
InChIKey=HJYAQDVQGIIUJJ-UHFFFAOYSA-N
InChI=1S/C10H14N2/c1-3-9-5-6-10(4-2)12-11-8-7-9/h1,8-9H,4-7H2,2H3
InChI=1/C10H14N2/c1-3-9-5-6-10(4-2)12-11-8-7-9/h1,8-9H,4-7H2,2H3
CCC1=NN=CCC(CC1)C#C
C01[X(C10H14N2)]
72
C1
208
CCC1=NN=CCC(CC1)C#C
CC[C@H]1CCNN[C@@H](CC1)CC
CC[C@H]1CCNN[C@H](CC)CC1
InChIKey=VCEOUGVQXQKKBJ-NXEZZACHSA-N
InChI=1S/C10H22N2/c1-3-9-5-6-10(4-2)12-11-8-7-9/h9-12H,3-8H2,1-2H3/t9-,10-/m1/s1
InChI=1/C10H22N2/c1-3-9-5-6-10(4-2)12-11-8-7-9/h9-12H,3-8H2,1-2H3/t9-,10-/m1/s1
4.951690873356D+02
-2.537877922719D+03
691.3528742651
-495.6021992
1-A
2134.0741
44
164
208
|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|
0.15923 0.18544 0.20610 0.22379 0.22877 0.24805 0.26933 0.27058 0.28936 0.29539 0.30051 0.31047 0.31585 0.32632 0.33810 0.34744 0.35444 0.35584 0.37438 0.39886 0.41480 0.42900 0.44040 0.44818 0.48338 0.49229 0.51702 0.55042 0.62836 0.65851 0.66856 0.70654 0.71608 0.74539 0.75105 0.76341 0.79309 0.80464 0.80971 0.82553 0.85220 0.86346 0.88030 0.88431 0.90608 0.90774 0.93777 0.94513 0.96023 0.96659 0.97022 0.98471 1.00387 1.00936 1.04143 1.04940 1.07148 1.08876 1.08951 1.10862 1.11645 1.12390 1.13819 1.15240 1.15989 1.16443 1.17905 1.18601 1.20790 1.21166 1.21740 1.22443 1.24205 1.24285 1.25218 1.26725 1.29678 1.30698 1.33448 1.35439 1.39243 1.44452 1.52265 1.57306 1.57557 1.63107 1.65796 1.69801 1.70727 1.73707 1.75591 1.77234 1.79529 1.82808 1.83991 1.84969 1.88149 1.89167 1.91242 1.96014 1.97913 2.01471 2.07867 2.09211 2.10238 2.14715 2.16278 2.17267 2.20051 2.22655 2.23366 2.24440 2.26457 2.28668 2.29405 2.31374 2.31940 2.35521 2.39141 2.43883 2.46980 2.50494 2.51615 2.56375 2.57478 2.62706 2.63994 2.64905 2.66249 2.68236 2.69920 2.71791 2.75473 2.75783 2.80728 2.84256 2.84984 2.91001 2.91572 2.93964 2.96101 3.00769 3.05630 3.08089 3.11372 3.13726 3.21884 3.27734 3.36493 3.41876 3.60729 3.81008 4.40532 4.50707 4.55095 4.60318 4.65541 4.67698 4.73440 4.82405 4.89941 4.93071 5.03354 5.23725
14.08314
2.3909 -1.9494 0.6880
3.1607
|XX|YY|ZZ|XY|XZ|YZ|
-75.0438 -72.1980 -71.2307 6.9890 -1.9118 0.0049
|XX|YY|ZZ|XY|XZ|YZ|
-2.2196 0.6261 1.5935 6.9890 -1.9118 0.0049
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-2.5197 -21.0823 4.7031 25.3243 -5.0445 2.4391 -0.4585 -0.2718 -10.9719 4.0424
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1724.2003 -796.2092 -397.1221 13.8668 -11.2955 -18.5923 23.0613 0.1819 -3.3665 -385.1268 -347.4773 -203.8259 15.2902 -26.8909 -1.0620
0
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162.11570
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
|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|
28.1436 87.4973 137.0941 154.6180 199.1965 223.4360 262.4989 278.2130 307.1410 344.9213 378.0305 451.7107 497.7732 501.5679 572.4736 611.7860 638.4241 700.7493 789.1676 799.9499 801.4760 806.7920 835.3666 868.0496 966.3034 980.1139 999.1742 1025.6413 1057.9773 1085.3114 1111.9327 1150.2642 1171.5526 1196.2532 1206.6960 1225.8366 1270.0378 1325.6282 1352.1934 1396.2207 1420.3938 1435.4649 1474.8440 1502.8512 1523.0578 1530.4554 1536.0356 1566.1276 1570.4982 1616.7210 1625.4422 1637.7946 1644.1015 1645.4938 1651.3546 1904.6507 1946.1502 2406.7013 3181.8138 3198.1600 3207.0556 3208.2240 3215.6795 3231.6539 3244.8616 3248.7826 3279.1405 3292.9665 3302.0544 3305.8139 3334.2120 3662.4627
3.8362 2.3157 3.1123 2.4341 3.0376 3.0342 1.4236 2.8625 4.1280 2.7769 3.0784 3.3545 3.0592 2.5187 3.7486 2.7552 3.8498 3.2452 3.0170 1.3145 3.2495 1.3289 1.4559 2.1931 2.0979 2.0587 2.7309 2.4502 1.8219 2.1604 2.8212 1.7562 1.8505 2.6128 1.7322 2.3870 2.3294 1.3693 1.1837 1.2342 1.2024 1.2370 1.2874 1.4206 1.4663 1.3698 1.4246 1.4782 1.3526 1.0802 1.0869 1.0411 1.0645 1.0975 1.0852 9.0821 10.3205 5.7156 1.0615 1.0689 1.1010 1.0830 1.0414 1.0749 1.0932 1.0663 1.0979 1.0954 1.1039 1.1002 1.0920 1.1696
0.0018 0.0104 0.0345 0.0343 0.0710 0.0892 0.0578 0.1305 0.2294 0.1946 0.2592 0.4033 0.4466 0.3733 0.7238 0.6076 0.9245 0.9389 1.1071 0.4956 1.2299 0.5096 0.5986 0.9736 1.1542 1.1652 1.6063 1.5186 1.2015 1.4993 2.0551 1.3691 1.4964 2.2030 1.4861 2.1133 2.2137 1.4177 1.2752 1.4176 1.4292 1.5018 1.6499 1.8904 2.0040 1.8904 1.9803 2.1361 1.9656 1.6636 1.6919 1.6454 1.6953 1.7508 1.7437 19.4119 23.0305 19.5054 6.3318 6.4415 6.6721 6.5678 6.3445 6.6143 6.7817 6.6310 6.9554 6.9983 7.0917 7.0841 7.1524 9.2435
0.2819 0.1979 2.0253 0.1134 0.6945 4.8018 0.2790 2.0353 4.9462 3.0696 1.4927 0.5693 5.9033 3.9473 8.9494 3.4973 3.2510 0.7198 5.9260 47.3540 1.2937 43.9625 0.3794 2.0196 7.7773 9.4745 0.9875 8.0666 2.8286 8.0462 13.2776 7.0709 4.5989 0.6028 1.7288 8.1150 23.3162 6.4150 1.5997 4.6983 1.2368 1.9860 0.4302 6.9420 1.2719 13.4154 1.8199 8.0486 0.5607 2.6079 2.6244 3.5572 3.8221 4.5059 9.2112 37.7161 27.3588 0.3340 25.6250 19.6219 25.0693 16.2201 49.5972 53.8681 12.2741 28.1189 38.6329 29.0571 34.4584 4.1891 46.0387 58.2391
2.1808 1.0384 2.7850 4.3433 2.4004 1.2810 1.2647 1.9007 5.0892 5.3137 2.0182 3.4724 3.3816 2.6138 4.4670 2.9240 2.3758 6.4858 0.6360 2.0258 14.2373 2.2966 0.9580 2.3598 0.8519 3.2521 1.5051 3.9431 3.6323 3.7160 2.7083 1.6897 2.0368 5.6024 1.4491 9.7049 3.3157 1.0989 3.1723 9.8717 13.9736 7.5610 8.6214 2.8644 2.7820 9.7521 1.1245 1.3668 4.2525 5.4075 29.0091 19.6632 5.1668 14.8406 5.6155 22.8599 50.2188 113.9144 41.9678 103.4022 76.5976 71.1168 149.1679 130.4757 69.0770 120.7817 74.6021 49.9947 34.3307 37.0795 144.4729 31.8453
0.7004 0.7358 0.6893 0.7500 0.7358 0.7016 0.5067 0.7473 0.6817 0.7500 0.0872 0.1258 0.7233 0.7371 0.6527 0.4846 0.4045 0.2384 0.3853 0.7254 0.0773 0.7044 0.7308 0.6575 0.5174 0.4618 0.2381 0.7496 0.4452 0.7449 0.2633 0.7397 0.3417 0.7228 0.5484 0.3173 0.7084 0.6617 0.7022 0.7494 0.7500 0.7361 0.6318 0.2488 0.1272 0.6793 0.7463 0.3325 0.6723 0.7324 0.7443 0.7406 0.5540 0.7332 0.7194 0.4330 0.1785 0.2798 0.1828 0.2148 0.7140 0.6467 0.0608 0.1471 0.5650 0.1586 0.7492 0.5479 0.7472 0.6259 0.2834 0.2465
0.8238 0.8478 0.8161 0.8571 0.8478 0.8246 0.6726 0.8554 0.8107 0.8571 0.1604 0.2235 0.8394 0.8487 0.7899 0.6528 0.5760 0.3851 0.5563 0.8409 0.1435 0.8266 0.8444 0.7934 0.6820 0.6318 0.3847 0.8569 0.6161 0.8538 0.4168 0.8504 0.5093 0.8391 0.7084 0.4818 0.8293 0.7964 0.8250 0.8568 0.8571 0.8480 0.7744 0.3984 0.2257 0.8090 0.8547 0.4990 0.8040 0.8456 0.8534 0.8510 0.7130 0.8460 0.8368 0.6043 0.3029 0.4372 0.3091 0.3536 0.8331 0.7855 0.1147 0.2565 0.7220 0.2737 0.8566 0.7080 0.8553 0.7699 0.4417 0.3955
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
6 6 6 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 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
1404.66162 2423.87074 3047.08407
0.99825 0.05810 0.01125 -0.05809 0.99831 -0.00150 -0.01132 0.00084 0.99994
1
0.06166 0.03573 0.02843
1.28482 0.74457 0.59228
40.49 125.89 197.25 222.46 286.60 321.47 377.68 400.29 441.91 496.26 543.90 649.91 716.18 721.64 823.66 880.22 918.55 1008.22 1135.44 1150.95 1153.15 1160.79 1201.91 1248.93 1390.30 1410.17 1437.59 1475.67 1522.19 1561.52 1599.82 1654.97 1685.60 1721.14 1736.17 1763.71 1827.30 1907.28 1945.50 2008.85 2043.63 2065.31 2121.97 2162.27 2191.34 2201.98 2210.01 2253.31 2259.60 2326.10 2338.65 2356.42 2365.50 2367.50 2375.93 2740.37 2800.08 3462.71 4577.92 4601.44 4614.24 4615.92 4626.65 4649.63 4668.63 4674.27 4717.95 4737.84 4750.92 4756.33 4797.19 5269.47
0.240001
0.251047
0.251991
0.202658
-495.362198
-495.351152
-495.350208
-495.399541
1.654637D-04
MUNgauss
RevisionA2.1
retrievium
13-Feb-2023
GDB_13 Smiles: CCC1=NN=CCC(CC1)C#C
RHF
6-31G(d)
(6D,10F)
C1
162.115699
|X|Y|Z|
34.775396 25.059952 17.225479
24.668413
8
|36.858105|
|12.500452|36.858105|
|7.403635|12.552152|36.858105|
|6.900858|8.041258|15.173603|53.358707|
|4.638524|5.178211|8.219942|18.910581|53.358707|
|3.855154|4.351322|6.400048|11.429111|20.666041|36.858105|
|3.780617|4.432783|6.160455|9.191088|10.544033|12.673283|36.858105|
|3.418795|4.278054|5.847888|7.381526|7.956294|7.601549|12.229281|36.858105|
|3.653073|4.844664|7.134516|8.101229|8.518330|6.742389|7.317873|12.336776|36.858105|
|4.861900|7.517865|12.493334|10.273378|8.638125|5.746983|5.930674|7.251542|12.413897|36.858105|
|3.294640|4.141512|4.999275|5.984475|5.837347|5.046247|7.662470|12.917233|7.622169|6.049717|36.858105|
|3.075073|3.788450|4.181568|4.986719|4.720339|3.904750|5.421833|7.155084|5.386269|4.844967|16.039345|36.858105|
|17.589499|8.798072|6.698296|9.366181|6.519766|3.805935|3.520654|3.174613|3.470632|4.517382|2.961196|2.728845|0.500000|
|17.596190|8.794997|6.674979|9.553370|6.531285|4.097043|4.085642|3.496744|3.539978|4.437345|3.376278|3.148904|0.302884|0.500000|
|17.543982|8.859062|5.453659|6.767892|4.999568|3.178649|3.186603|2.964903|3.144730|4.070387|2.950773|2.839695|0.300671|0.300827|0.500000|
|8.845901|17.491703|8.978940|8.345886|6.015803|3.739242|3.734116|3.800832|4.537911|7.134462|3.696440|3.434139|0.209958|0.172946|0.214655|0.500000|
|8.840862|17.498557|8.987729|8.522312|6.050474|4.027762|4.440967|4.404480|4.712688|6.865589|4.620981|4.407607|0.172910|0.210419|0.213822|0.305535|0.500000|
|3.205873|3.517229|4.786055|8.033352|13.124719|17.658904|8.552652|6.201246|5.572955|4.570604|4.291537|3.414836|0.089548|0.093856|0.075497|0.087035|0.091243|0.500000|
|4.471522|5.230807|6.978363|10.253704|9.663890|8.939689|17.629161|8.745200|6.208368|5.964198|7.357346|5.641930|0.110844|0.139757|0.103077|0.115840|0.150452|0.173517|0.500000|
|3.210602|3.598331|4.584697|6.850505|7.897118|8.905845|17.578523|8.796187|5.474174|4.471854|6.648500|5.055417|0.083649|0.097498|0.077238|0.086148|0.101686|0.215504|0.303138|0.500000|
|2.880195|3.459164|4.490744|5.917790|6.737440|6.550906|8.854506|17.535199|8.997788|5.438601|9.194919|6.028332|0.075781|0.081800|0.070627|0.087881|0.097879|0.170506|0.175339|0.226606|0.500000|
|3.175363|4.142043|5.399620|6.140112|6.313529|4.937626|5.428769|8.917648|17.547904|8.985730|7.113197|5.400637|0.083809|0.084595|0.078427|0.112934|0.115179|0.121975|0.133093|0.124231|0.219877|0.500000|
|3.402960|4.271471|6.264578|7.968175|9.586035|7.483512|6.664180|8.872256|17.620588|8.813774|5.590080|4.216742|0.093215|0.091811|0.081100|0.112727|0.110676|0.184007|0.150061|0.144283|0.222665|0.305173|0.500000|
|4.486129|6.528258|9.014384|8.522547|7.517900|4.791133|4.587050|5.405676|8.917991|17.500772|4.620280|3.904652|0.121804|0.109763|0.106952|0.198366|0.156881|0.112383|0.125597|0.101757|0.124528|0.216664|0.219535|0.500000|
|4.728958|7.559078|9.061169|7.925604|6.572850|4.595404|5.150542|6.477267|8.915271|17.558596|6.512430|5.594015|0.116462|0.119235|0.115201|0.206322|0.223583|0.104875|0.151320|0.113142|0.137078|0.225083|0.174914|0.305960|0.500000|
|2.832936|3.400344|3.554989|4.274237|4.007396|3.234694|4.237708|5.121777|4.210991|3.989879|8.486786|18.023192|0.069653|0.080443|0.074528|0.087047|0.111301|0.080090|0.124839|0.113086|0.126811|0.119798|0.095630|0.093159|0.129462|0.500000|
495.169437
-2537.880172
925.905891
-70.150281
-1186.955126
691.352924
-495.602202
2.000874
BCE7FFFFFFFFFFFC
419707465BFFFFFD
4130BF78FD1745CF
40A455FFFFFFFFFF
4008000000000000
413C1EF6FFFFFFFF