Version2.5
2022-06-13T22:58:33Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
04-Jun-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1=CC=C2CC(CNC12)C#N
RHF
6-31G(d)
(6D,7F)
CC1=CC=C2CC(CNC12)C#N
C1[X(C10H12N2)]
66
C1
204
CC1=CC=C2CC(CNC12)C#N
N#CC1CNC2C(=CC=C2C)C1
CC1=CC=C2CC(CNC12)C#N
InChIKey=SCKNZYHKKPIQHS-UHFFFAOYSA-N
InChI=1S/C10H12N2/c1-7-2-3-9-4-8(5-11)6-12-10(7)9/h2-3,8,10,12H,4,6H2,1H3
InChI=1/C10H12N2/c1-7-2-3-9-4-8(5-11)6-12-10(7)9/h2-3,8,10,12H,4,6H2,1H3
CC1=CC=C2CC(CNC12)C#N
C01[X(C10H12N2)]
66
C1
204
CC1=CC=C2CC(CNC12)C#N
NC[C@@H]1CN[C@@H]2[C@H](C1)CC[C@H]2C
C[C@@H]1CC[C@H]2C[C@H](CN)CN[C@@H]12
InChIKey=RFGFPHLIEXNSEB-IMSYWVGJSA-N
InChI=1S/C10H20N2/c1-7-2-3-9-4-8(5-11)6-12-10(7)9/h7-10,12H,2-6,11H2,1H3/t7-,8-,9+,10+/m1/s1
InChI=1/C10H20N2/c1-7-2-3-9-4-8(5-11)6-12-10(7)9/h7-10,12H,2-6,11H2,1H3/t7-,8-,9+,10+/m1/s1
4.940911111347D+02
-2.482870652588D+03
665.0916027169
-494.5256802
1-A
2283.0469
43
161
204
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11.73019
4.4095 -0.6011 0.3795
4.4664
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-93.8657 -64.4075 -72.9589 -1.0186 1.4778 -2.2642
|XX|YY|ZZ|XY|XZ|YZ|
-16.7883 12.6699 4.1185 -1.0186 1.4778 -2.2642
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158.1831 -6.3867 1.8163 3.2983 0.9313 -10.4097 -5.3868 -2.1343 -3.9063 -4.1889
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
76.6913 129.0257 141.7640 188.1242 203.2394 240.1053 299.7526 321.6263 388.5946 403.7925 443.8206 510.4466 561.2829 578.9456 628.9882 636.8726 685.8373 781.4352 842.5095 907.2146 936.4105 975.9794 1002.1356 1020.4889 1023.0281 1056.2030 1100.3880 1102.7532 1130.0423 1159.6822 1181.3849 1198.0137 1246.5464 1283.6705 1297.6122 1323.3724 1378.3953 1405.9233 1422.9491 1427.2188 1456.3349 1483.8392 1495.7250 1511.4041 1562.5236 1568.9804 1623.8272 1631.0334 1632.6578 1638.2291 1659.3564 1824.9213 1872.2810 2608.8821 3084.7915 3140.0675 3188.4004 3199.6991 3232.9722 3254.0303 3271.2624 3276.2883 3278.3798 3379.6315 3394.8684 3767.9529
5.0903 2.7832 4.9276 1.1256 3.7776 3.3558 3.1667 2.7194 2.6976 3.8601 3.2765 3.2886 3.3695 4.5168 5.2627 3.5549 3.3121 4.7498 1.7460 2.0370 2.9546 1.4325 1.6301 1.5904 2.7065 1.8075 2.3315 2.8213 1.7737 1.5387 2.1225 1.9169 2.4588 2.1611 1.8106 1.5148 1.2779 1.2827 1.3828 1.4362 1.4739 1.8050 1.8492 1.6384 1.4886 1.4514 1.1017 1.1051 1.2098 1.0840 1.1209 8.1321 6.6256 12.7000 1.0803 1.0736 1.0392 1.0691 1.1016 1.0848 1.0948 1.0944 1.0999 1.0943 1.0987 1.0754
0.0176 0.0273 0.0583 0.0235 0.0919 0.1140 0.1676 0.1657 0.2400 0.3708 0.3803 0.5049 0.6254 0.8920 1.2267 0.8495 0.9179 1.7089 0.7302 0.9878 1.5264 0.8039 0.9645 0.9758 1.6689 1.1880 1.6633 2.0214 1.3345 1.2193 1.7454 1.6209 2.2511 2.0981 1.7962 1.5630 1.4305 1.4938 1.6496 1.7236 1.8418 2.3415 2.4375 2.2052 2.1414 2.1051 1.7115 1.7322 1.9000 1.7140 1.8184 15.9566 13.6841 50.9287 6.0567 6.2369 6.2242 6.4490 6.7839 6.7678 6.9027 6.9217 6.9649 7.3641 7.4605 8.9956
3.0647 0.9270 5.1009 0.1377 8.4140 5.0182 5.3545 4.0163 0.1632 3.5481 2.6632 8.7884 1.2310 0.7701 0.2018 0.9648 3.4999 2.4156 45.3993 5.6278 5.8809 1.2794 57.5693 6.0767 26.5801 3.4948 3.7134 19.0787 3.9162 0.9315 0.9099 3.7379 19.7730 2.6418 3.5145 4.8431 0.4996 23.7144 8.3938 3.1064 11.3988 6.3471 7.9138 16.0789 2.5976 4.6644 3.3166 0.5731 11.1497 4.6873 3.0495 4.7723 1.6592 19.8997 51.9099 64.5575 46.4897 31.0831 35.7852 4.8375 32.3203 28.8182 27.3845 23.3948 22.1046 1.4182
0.1934 2.0205 2.0311 0.1768 3.4682 0.6517 3.2689 3.5013 0.8889 2.0801 1.6832 3.0567 4.9689 3.7455 1.3569 2.5289 8.3464 2.5554 7.9505 1.6467 4.0658 3.6283 5.3923 9.4852 2.5888 4.9936 2.3675 4.0689 5.6490 4.7085 8.6577 11.7034 5.7153 4.7770 5.1727 6.0752 8.2726 4.2445 7.9710 6.3533 6.7532 1.0972 10.9308 18.0972 13.9475 4.4205 12.2408 15.9971 11.0846 12.7691 7.3988 101.6923 26.6549 89.6031 65.3991 74.3569 149.4353 127.0612 84.5147 48.4467 62.5423 103.1757 85.5742 89.8584 154.1566 85.7351
0.7475 0.7463 0.7467 0.7261 0.6841 0.7050 0.6424 0.5743 0.2805 0.2942 0.6587 0.6591 0.4294 0.3925 0.7352 0.2711 0.2072 0.4767 0.1702 0.3743 0.2116 0.5886 0.4348 0.7463 0.2626 0.6657 0.7487 0.2982 0.3334 0.1280 0.2451 0.6830 0.7229 0.7182 0.7264 0.7430 0.7454 0.7042 0.7006 0.7493 0.5784 0.5576 0.6535 0.6811 0.5107 0.6818 0.7386 0.7442 0.6439 0.7020 0.7251 0.1449 0.4869 0.2879 0.3346 0.2240 0.0288 0.1422 0.7487 0.7221 0.7490 0.1917 0.6247 0.7350 0.1630 0.2691
0.8555 0.8547 0.8550 0.8413 0.8124 0.8270 0.7823 0.7296 0.4381 0.4546 0.7942 0.7946 0.6008 0.5637 0.8474 0.4265 0.3433 0.6456 0.2909 0.5447 0.3493 0.7411 0.6061 0.8547 0.4159 0.7993 0.8563 0.4594 0.5001 0.2270 0.3937 0.8117 0.8392 0.8360 0.8415 0.8526 0.8541 0.8264 0.8239 0.8567 0.7329 0.7160 0.7905 0.8103 0.6761 0.8108 0.8496 0.8533 0.7834 0.8249 0.8406 0.2532 0.6549 0.4471 0.5015 0.3660 0.0560 0.2490 0.8563 0.8386 0.8565 0.3218 0.7690 0.8473 0.2803 0.4241
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
6 6 6 6 6 6 6 6 7 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
747.84300 3138.38181 3744.36647
0.99993 -0.01219 -0.00094 0.01218 0.99986 -0.01112 0.00108 0.01111 0.99994
1
0.11582 0.02760 0.02313
2.41326 0.57505 0.48199
110.34 185.64 203.97 270.67 292.42 345.46 431.28 462.75 559.10 580.97 638.56 734.42 807.56 832.97 904.97 916.32 986.77 1124.31 1212.18 1305.28 1347.29 1404.22 1441.85 1468.26 1471.91 1519.64 1583.21 1586.62 1625.88 1668.52 1699.75 1723.67 1793.50 1846.92 1866.97 1904.04 1983.20 2022.81 2047.31 2053.45 2095.34 2134.91 2152.01 2174.57 2248.12 2257.41 2336.33 2346.69 2349.03 2357.05 2387.44 2625.65 2693.79 3753.60 4438.33 4517.86 4587.40 4603.65 4651.53 4681.82 4706.62 4713.85 4716.86 4862.54 4884.46 5421.24
0.217976
0.227920
0.228864
0.182544
-494.307704
-494.297761
-494.296816
-494.343136
1.553580D-04
MUNgauss
RevisionA2.1
retrievium
13-Jun-2022
GDB_13 Smiles: CC1=CC=C2CC(CNC12)C#N
RHF
6-31G(d)
(6D,10F)
C1
160.100048
|X|Y|Z|
41.523173 21.244680 10.368420
20.913069
9
|36.858105|
|12.718808|36.858105|
|7.480165|14.341746|36.858105|
|5.051253|8.275484|12.877333|36.858105|
|4.987867|8.039469|8.329154|14.377169|36.858105|
|3.689143|5.028650|5.060499|7.395597|12.738016|36.858105|
|3.531671|4.497994|4.210838|5.277107|7.745781|12.319032|36.858105|
|4.130523|5.027689|4.219003|4.701876|6.737603|7.493104|12.381658|36.858105|
|5.920925|7.597695|5.590220|5.657813|7.875080|6.494732|7.812321|13.124725|53.358707|
|7.191328|12.567755|8.249840|8.228936|12.607041|7.365930|6.529966|7.886625|17.804095|36.858105|
|2.800905|3.358744|3.203259|3.876390|5.051188|7.657337|12.914946|7.696178|6.934867|4.448307|36.858105|
|2.411547|2.806853|2.699860|3.189967|3.932990|5.485528|7.297538|5.506011|5.393090|3.547264|16.777254|53.358707|
|17.577837|8.899182|7.019313|4.601069|4.238685|3.213603|3.038901|3.394520|6.177511|5.373871|2.470732|2.937865|0.500000|
|17.516812|8.863421|5.853225|4.370405|4.493151|3.468139|3.305498|3.946711|7.258107|6.479893|2.689693|3.188791|0.301327|0.500000|
|17.517174|8.880998|5.868768|4.385751|4.496654|3.497785|3.548541|4.290267|8.575890|6.403280|2.824122|3.312076|0.301772|0.302023|0.500000|
|6.552883|8.887845|17.724442|8.415459|5.764973|4.012092|3.439107|3.424869|5.895362|5.675353|2.737462|3.215134|0.199837|0.144583|0.145013|0.500000|
|4.016151|5.740615|8.403788|17.724984|8.879442|6.408482|4.611097|3.919595|5.988282|5.664793|3.604543|4.138498|0.106317|0.098746|0.099343|0.196854|0.500000|
|3.426580|4.469665|4.381853|5.884354|8.909287|17.512309|8.837212|6.695162|7.569093|6.439484|7.152027|7.515183|0.083038|0.093042|0.089330|0.099114|0.145357|0.500000|
|3.205364|4.238877|4.560553|6.852235|8.876946|17.581888|8.748811|5.471828|6.701589|5.442503|6.846715|7.188542|0.080197|0.083164|0.084590|0.105098|0.191116|0.302344|0.500000|
|3.483915|4.403250|4.243073|5.253826|6.921394|8.829757|17.574203|8.916445|9.793376|5.822640|9.163586|8.311943|0.084665|0.087932|0.099171|0.097751|0.130673|0.174047|0.215346|0.500000|
|3.870313|4.573647|3.841827|4.243769|5.971103|6.816805|8.837653|17.429907|12.164669|7.056739|7.039739|7.390428|0.088700|0.107941|0.108627|0.087812|0.099620|0.198752|0.139045|0.174365|0.500000|
|3.662795|4.167966|3.552787|3.824251|4.980191|5.477546|8.832395|17.593944|12.531616|5.704606|7.062014|7.405624|0.085328|0.097302|0.109868|0.083084|0.091772|0.138805|0.122983|0.215551|0.301425|0.500000|
|6.360264|6.864409|4.866602|4.576465|5.766449|4.912090|5.747394|9.418308|25.904127|9.340850|4.253987|4.735687|0.131300|0.165432|0.204437|0.109710|0.102204|0.124716|0.109111|0.149815|0.215026|0.229091|0.500000|
|6.426300|8.915980|6.393929|6.365134|8.911106|6.470197|5.599532|6.975742|12.226033|17.351973|4.174497|4.667893|0.135835|0.186041|0.154572|0.133490|0.132630|0.182080|0.134541|0.131795|0.206852|0.143495|0.218972|0.500000|
494.090972
-2482.869929
898.672444
-69.510815
-1159.617329
665.091651
-494.525678
2.000880
4037FFFFFFFFFFF8
41A2D33C8DFFFFFF
413C04D1329ACA6A
40D51CC000000002
4018000000000000
4160E251E0000001