Version2.5
2022-06-13T22:10:21Z
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: C=C1CCC2CC(C#N)C12C#N
RHF
6-31G(d)
(6D,7F)
C=C1CCC2CC(C#N)C12C#N
C1[X(C10H10N2)]
60
C1
200
C=C1CCC2CC(C#N)C12C#N
N#CC1CC2C1(C#N)C(=C)CC2
C=C1CCC2CC(C#N)C12C#N
InChIKey=NDASVLNXYWUYLE-UHFFFAOYSA-N
InChI=1S/C10H10N2/c1-7-2-3-8-4-9(5-11)10(7,8)6-12/h8-9H,1-4H2
InChI=1/C10H10N2/c1-7-2-3-8-4-9(5-11)10(7,8)6-12/h8-9H,1-4H2
C=C1CCC2CC(C#N)C12C#N
C01[X(C10H10N2)]
60
C1
200
C=C1CCC2CC(C#N)C12C#N
NC[C@@H]1C[C@H]2[C@]1(CN)[C@@H](C)CC2
C[C@H]1CC[C@H]2C[C@@H](CN)[C@@]12CN
InChIKey=MCYAIJQCSDIBMU-XKNYDFJKSA-N
InChI=1S/C10H20N2/c1-7-2-3-8-4-9(5-11)10(7,8)6-12/h7-9H,2-6,11-12H2,1H3/t7-,8-,9-,10-/m0/s1
InChI=1/C10H20N2/c1-7-2-3-8-4-9(5-11)10(7,8)6-12/h7-9H,2-6,11-12H2,1H3/t7-,8-,9-,10-/m0/s1
4.928881428129D+02
-2.462209889597D+03
656.4559431494
-493.3456266
1-A
1701.5853
42
158
200
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.13242 0.16749 0.17972 0.19689 0.21265 0.23354 0.24056 0.25857 0.27037 0.28568 0.29979 0.30417 0.31236 0.31912 0.32766 0.34383 0.35731 0.37655 0.38384 0.39865 0.41327 0.44867 0.45672 0.48964 0.51340 0.53706 0.55651 0.57831 0.67338 0.70366 0.71379 0.72328 0.73766 0.76685 0.77281 0.78331 0.80392 0.82319 0.83091 0.84153 0.85483 0.86873 0.87414 0.88846 0.91383 0.92392 0.93902 0.95292 0.96084 0.96915 1.00775 1.02858 1.03000 1.06613 1.07442 1.08372 1.10192 1.11041 1.11251 1.12061 1.13685 1.14920 1.15437 1.16532 1.18532 1.18806 1.20494 1.21840 1.23211 1.26277 1.27853 1.28322 1.30174 1.34684 1.39117 1.41854 1.44507 1.46712 1.58442 1.62541 1.64329 1.68240 1.72937 1.74654 1.77840 1.78747 1.81631 1.82767 1.85802 1.86387 1.87347 1.90348 1.93323 1.97718 1.99825 2.01122 2.05760 2.07447 2.08630 2.11823 2.13988 2.17001 2.20912 2.21540 2.24077 2.26516 2.26973 2.29533 2.30328 2.31648 2.32084 2.34532 2.35170 2.37211 2.40742 2.41909 2.46358 2.47642 2.51126 2.54224 2.58178 2.60157 2.63960 2.65470 2.69544 2.74455 2.75317 2.77757 2.79668 2.85589 2.88526 2.92276 2.92542 2.96490 3.05695 3.07376 3.14358 3.17276 3.18481 3.20346 3.23743 3.26929 3.32038 3.42050 3.69401 3.75093 4.48885 4.50441 4.57100 4.61549 4.64129 4.68096 4.73966 4.89481 5.03142 5.09658 5.23161 5.41095
13.83007
-0.3612 0.9114 3.1975
3.3444
|XX|YY|ZZ|XY|XZ|YZ|
-95.3745 -65.6376 -68.5200 5.8466 -3.2373 -1.7737
|XX|YY|ZZ|XY|XZ|YZ|
-18.8638 10.8731 7.9907 5.8466 -3.2373 -1.7737
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-7.9393 5.5974 5.5520 -11.2248 20.2575 34.2861 9.0117 3.8014 0.6392 -3.2808
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1197.0232 -703.6095 -624.1526 54.9567 -27.4473 11.6228 -12.6238 -16.1663 -6.7023 -309.9523 -298.0467 -218.2063 -17.3515 7.3136 4.3307
0
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158.08440
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
48.7714 108.0959 128.6733 148.7108 177.6724 243.3609 282.9891 328.1856 412.3905 477.2325 529.8589 549.3481 560.3105 596.6203 643.5004 664.4884 687.8642 780.0817 831.8573 857.9554 931.4282 936.5158 991.4608 1052.1949 1068.2906 1084.2544 1091.9866 1116.9913 1141.4692 1151.7308 1193.4185 1215.9371 1252.6679 1314.2492 1324.1430 1355.6358 1376.7641 1421.4636 1427.9080 1456.5831 1463.4621 1486.3781 1506.6187 1588.2468 1627.9517 1640.3923 1652.8260 1895.0724 2605.2106 2612.9516 3198.3553 3227.6383 3258.7082 3269.6351 3278.4747 3287.8782 3291.8457 3315.7577 3337.6686 3415.8812
3.8581 5.8833 5.9643 6.0362 2.4379 4.1594 4.2104 3.0474 2.5243 4.2642 4.1237 5.4502 7.7332 4.2776 4.7614 3.9421 3.1437 1.1938 2.6846 1.8402 2.1337 2.5132 2.0194 2.1912 1.7635 1.6067 1.8927 3.0446 2.8492 3.0363 3.1033 1.9154 1.3936 1.3580 1.4211 1.4026 2.3694 1.4510 1.5625 1.4781 1.3684 1.5398 1.5686 1.1884 1.0951 1.1081 1.1006 5.6386 12.7159 12.6864 1.0717 1.0651 1.0639 1.0940 1.0950 1.0964 1.0881 1.1088 1.0634 1.1178
0.0054 0.0405 0.0582 0.0786 0.0453 0.1451 0.1987 0.1934 0.2529 0.5722 0.6821 0.9691 1.4304 0.8971 1.1617 1.0255 0.8764 0.4280 1.0945 0.7981 1.0906 1.2987 1.1696 1.4293 1.1858 1.1129 1.3297 2.2381 2.1873 2.3730 2.6041 1.6685 1.2884 1.3820 1.4681 1.5187 2.6461 1.7274 1.8771 1.8477 1.7267 2.0043 2.0978 1.7662 1.7100 1.7568 1.7715 11.9309 50.8490 51.0330 6.4593 6.5372 6.6565 6.8910 6.9346 6.9833 6.9473 7.1826 6.9797 7.6848
2.1409 10.0205 7.8332 4.5134 1.2745 2.4988 2.8145 1.3470 0.7342 4.3767 1.8044 4.4784 0.9321 0.1855 1.8236 0.8591 3.3405 0.0660 0.1731 0.6523 3.1046 3.6298 2.8820 1.6238 6.8122 22.2608 11.5395 1.2001 0.1705 5.8486 0.1650 2.8616 0.8142 0.4154 1.1406 1.6074 1.4041 0.2252 1.1578 2.1496 2.8766 0.3681 0.1873 5.6681 4.0333 2.7169 2.3215 3.4240 20.6994 16.0509 24.2900 21.0892 23.2525 17.8651 13.3915 51.0415 2.5064 18.4557 5.8565 8.9381
3.2096 3.0175 1.5631 5.0812 0.4813 3.0532 5.6175 1.4320 0.8440 2.6479 4.1321 1.7099 2.5232 2.7037 8.4481 9.2002 1.8647 3.5845 13.5680 1.2145 5.3680 3.6358 1.2244 4.5446 3.6579 6.8300 6.7057 5.7121 6.8740 6.1830 12.3608 2.5837 5.0969 1.4099 4.9357 11.5653 4.7255 2.3207 2.5423 2.8567 2.8514 5.3707 6.5391 27.9338 12.5551 9.0691 7.6477 39.3667 104.4703 58.6320 91.9655 59.3303 77.2842 67.6071 93.1010 109.8755 73.5070 78.1547 92.5821 71.2222
0.7495 0.7406 0.6371 0.7494 0.7430 0.7140 0.7390 0.6133 0.2242 0.6565 0.2679 0.6968 0.5128 0.7187 0.1761 0.1139 0.7427 0.7498 0.0348 0.3706 0.5133 0.5786 0.2108 0.6786 0.6674 0.6898 0.7464 0.7313 0.6705 0.1405 0.2731 0.2232 0.5494 0.5042 0.7481 0.7380 0.4565 0.7498 0.7240 0.4821 0.6637 0.3936 0.5477 0.4765 0.6612 0.7453 0.6954 0.2483 0.2546 0.3047 0.2091 0.1789 0.1709 0.7498 0.2581 0.3100 0.1659 0.6736 0.1164 0.7177
0.8568 0.8510 0.7783 0.8568 0.8525 0.8331 0.8499 0.7603 0.3662 0.7927 0.4226 0.8213 0.6779 0.8363 0.2994 0.2045 0.8524 0.8570 0.0673 0.5408 0.6784 0.7331 0.3483 0.8085 0.8005 0.8164 0.8548 0.8448 0.8027 0.2464 0.4291 0.3649 0.7092 0.6704 0.8559 0.8492 0.6268 0.8570 0.8399 0.6506 0.7979 0.5649 0.7078 0.6454 0.7961 0.8541 0.8204 0.3978 0.4058 0.4671 0.3459 0.3035 0.2919 0.8570 0.4103 0.4733 0.2845 0.8050 0.2085 0.8357
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
6 6 6 6 6 6 6 6 7 6 6 7 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
1582.70624 1924.47872 2052.75948
0.99848 0.03303 -0.04410 -0.03705 0.99490 -0.09380 0.04077 0.09529 0.99461
1
0.05473 0.04501 0.04219
1.14029 0.93778 0.87918
70.17 155.53 185.13 213.96 255.63 350.14 407.16 472.19 593.34 686.63 762.35 790.39 806.16 858.40 925.85 956.05 989.68 1122.36 1196.86 1234.41 1340.12 1347.44 1426.49 1513.87 1537.03 1560.00 1571.13 1607.10 1642.32 1657.08 1717.06 1749.46 1802.31 1890.91 1905.15 1950.46 1980.86 2045.17 2054.44 2095.70 2105.60 2138.57 2167.69 2285.13 2342.26 2360.16 2378.05 2726.59 3748.32 3759.45 4601.72 4643.85 4688.55 4704.28 4716.99 4730.52 4736.23 4770.64 4802.16 4914.69
0.191193
0.201147
0.202091
0.155286
-493.154434
-493.144480
-493.143536
-493.190340
1.569814D-04
MUNgauss
RevisionA2.1
retrievium
13-Jun-2022
GDB_13 Smiles: C=C1CCC2CC(C#N)C12C#N
RHF
6-31G(d)
(6D,10F)
C1
158.084398
|X|Y|Z|
23.318953 21.763070 26.156498
23.677523
7
|36.858105|
|14.476235|36.858105|
|7.494381|12.566023|36.858105|
|5.211389|7.897502|12.408631|36.858105|
|5.079461|7.683466|7.820589|12.366066|36.858105|
|4.247981|5.589746|5.176519|7.265352|12.364601|36.858105|
|5.561949|7.068533|5.352238|6.147996|8.705621|12.252564|36.858105|
|5.590542|6.369200|5.030887|5.505420|6.018975|7.483473|12.995086|36.858105|
|4.969833|5.212910|4.403270|4.648998|4.617007|5.386929|7.324686|16.781911|53.358707|
|7.548929|12.502632|7.786621|7.799802|12.220290|8.669411|12.058001|7.384366|7.217411|36.858105|
|6.117653|7.630058|5.403449|5.157904|7.466465|6.129318|7.605535|5.129901|5.444903|12.978867|36.858105|
|4.862446|5.434275|4.212794|4.012828|5.371113|4.725868|5.477580|4.040411|4.502026|7.317811|16.774736|53.358707|
|17.717444|9.122144|6.769944|4.597268|4.184875|3.541109|4.331484|4.558759|5.912879|5.439329|4.622360|5.319074|0.500000|
|17.710115|9.090559|5.416964|4.278195|4.487166|4.024729|5.549260|5.529452|6.668704|6.836508|6.276015|7.082355|0.289217|0.500000|
|6.250287|8.908430|17.508503|8.808342|6.700321|4.432424|4.430299|4.010318|4.828087|6.473337|5.214048|5.793689|0.163604|0.132485|0.500000|
|6.845993|8.763716|17.590754|8.663880|5.616256|4.257405|4.461334|4.591562|5.866962|5.670517|4.238387|4.720865|0.198127|0.137922|0.302116|0.500000|
|4.142329|5.662749|8.674867|17.582901|8.702064|5.815085|4.695085|4.259650|5.114782|5.636841|4.266047|4.775527|0.106161|0.097122|0.217772|0.195889|0.500000|
|4.878823|6.734089|8.831531|17.552278|8.771999|7.205374|6.248911|6.380053|7.623549|6.570228|4.418498|4.781348|0.121932|0.113670|0.174347|0.218213|0.302809|0.500000|
|4.297517|6.004920|6.393788|8.710617|17.608248|8.513019|6.215311|4.535413|4.991288|8.463920|7.064926|7.522876|0.101502|0.107637|0.176238|0.132230|0.220670|0.174834|0.500000|
|3.620419|4.517198|4.174781|5.413888|8.650669|17.605599|8.709619|5.656349|5.907187|6.775443|5.846137|6.580225|0.085039|0.098272|0.105188|0.097242|0.131625|0.144265|0.215230|0.500000|
|3.739142|4.722796|4.683187|6.813607|8.482334|17.615360|8.457828|7.092148|7.580038|6.182572|4.586951|5.077697|0.089889|0.097596|0.110388|0.113039|0.159867|0.215693|0.178687|0.300434|0.500000|
|4.822056|5.525889|4.227440|4.610660|6.278626|8.517205|17.624378|9.194218|8.343072|8.486123|7.411856|7.928351|0.106242|0.144316|0.102551|0.100887|0.104586|0.128257|0.142408|0.220008|0.178156|0.500000|
492.888506
-2462.210382
888.227835
-68.707568
-1149.801610
656.455990
-493.345619
2.000927
4030000000000000
41ABFBDA06000004
4145522C35555558
40B96BFFFFFFFFFF
4014000000000000
410AFA9000000000