Version2.5
2022-06-13T20:40:56Z
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: CC1CCC2=CC(=CN=C12)C#N
RHF
6-31G(d)
(6D,7F)
CC1CCC2=CC(=CN=C12)C#N
C1[X(C10H10N2)]
60
C1
200
CC1CCC2=CC(=CN=C12)C#N
N#Cc1cnc2c(c1)CCC2C
CC1CCc2cc(cnc12)C#N
InChIKey=ARPXGCJGBVBLLY-UHFFFAOYSA-N
InChI=1S/C10H10N2/c1-7-2-3-9-4-8(5-11)6-12-10(7)9/h4,6-7H,2-3H2,1H3
InChI=1/C10H10N2/c1-7-2-3-9-4-8(5-11)6-12-10(7)9/h4,6-7H,2-3H2,1H3
CC1CCC2=CC(=CN=C12)C#N
C01[X(C10H10N2)]
60
C1
200
CC1CCC2=CC(=CN=C12)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-JXUBOQSCSA-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-/m0/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-/m0/s1
4.929314590196D+02
-2.426488875746D+03
638.4657202978
-493.4126332
1-A
2211.6607
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|
0.08448 0.10947 0.21443 0.21715 0.24000 0.25231 0.26049 0.27683 0.29174 0.29801 0.31342 0.32034 0.33136 0.34961 0.35604 0.35901 0.37643 0.38480 0.42100 0.43660 0.45527 0.46563 0.49987 0.54566 0.56213 0.60476 0.61163 0.66730 0.69140 0.71041 0.72469 0.73896 0.75293 0.75509 0.77432 0.79250 0.79874 0.80788 0.82028 0.86356 0.86689 0.87293 0.88996 0.91512 0.92499 0.94762 0.95211 0.95406 0.96965 0.98511 1.01521 1.03109 1.05979 1.07558 1.09194 1.09809 1.11015 1.11394 1.12244 1.12850 1.13484 1.14835 1.16769 1.16949 1.19262 1.20168 1.22324 1.22455 1.25064 1.25746 1.27681 1.28963 1.35210 1.37526 1.41247 1.45013 1.47468 1.48608 1.49679 1.59324 1.59776 1.61338 1.63599 1.69621 1.71895 1.75156 1.76625 1.79763 1.80620 1.84013 1.90665 1.93515 1.95514 1.99373 2.01191 2.03088 2.06079 2.07580 2.08600 2.09917 2.13489 2.16628 2.19301 2.20668 2.22004 2.24670 2.26311 2.27901 2.29394 2.31587 2.33834 2.35361 2.39001 2.40685 2.47032 2.48258 2.49594 2.51882 2.56088 2.57804 2.59489 2.62091 2.62969 2.65498 2.69126 2.72099 2.77796 2.79737 2.85285 2.87322 2.89084 2.90502 2.95899 3.04375 3.05154 3.07245 3.08203 3.16965 3.17283 3.22430 3.25808 3.28629 3.38841 3.58288 3.67427 3.88189 4.45348 4.52024 4.56959 4.59413 4.64506 4.66446 4.74916 4.76361 4.86413 5.00611 5.07285 5.22557
11.69726
-4.8666 1.6039 0.0450
5.1243
|XX|YY|ZZ|XY|XZ|YZ|
-90.3920 -68.6166 -71.1428 -3.2403 -1.3315 -0.0120
|XX|YY|ZZ|XY|XZ|YZ|
-13.6749 8.1005 5.5744 -3.2403 -1.3315 -0.0120
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-151.0052 10.0461 -0.8220 6.1088 -12.8800 -9.0184 -4.1758 0.9708 2.0772 1.1835
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2981.5635 -564.9632 -166.6959 -46.5286 -36.6135 -9.9998 -2.6916 3.1052 1.9028 -459.6842 -414.9668 -124.7018 5.5733 -0.8564 -2.5719
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|
82.8041 105.9770 153.1457 190.7255 232.4305 264.8191 316.1606 394.0140 432.3706 457.6920 486.2078 558.4112 606.1840 657.8481 666.0701 716.8560 750.6674 817.5115 850.6799 878.4827 969.6838 1016.0522 1041.4037 1049.5162 1067.6518 1084.4878 1121.7330 1189.3014 1206.0044 1225.0269 1238.5105 1297.2447 1314.7389 1350.3714 1364.9630 1402.9185 1448.8379 1471.4989 1480.4579 1493.8436 1556.9655 1559.6052 1623.9529 1635.4475 1640.2590 1648.6568 1653.4626 1775.0559 1816.8607 2603.3489 3202.3759 3208.7245 3222.8775 3242.6471 3256.2364 3267.6990 3274.7508 3285.6473 3383.8686 3388.0854
5.0187 2.7119 6.8725 3.9022 2.4458 1.0600 3.2900 3.5940 4.5608 3.9304 3.6942 4.8337 6.5270 6.3302 3.7418 3.3160 5.2403 3.8593 2.3962 2.8691 2.1278 3.0133 1.5574 2.7073 1.6018 1.3954 1.6259 1.8164 2.4792 2.8981 2.2892 1.8734 1.4227 1.5604 2.6972 1.4000 1.4381 1.8092 1.3255 1.6777 2.6241 1.5372 1.7422 1.3231 1.0690 1.1603 1.1128 6.7476 6.3408 12.6983 1.0386 1.0663 1.0707 1.0863 1.0945 1.1002 1.1053 1.1028 1.0942 1.0936
0.0203 0.0179 0.0950 0.0836 0.0779 0.0438 0.1938 0.3287 0.5023 0.4851 0.5145 0.8881 1.4131 1.6141 0.9781 1.0040 1.7398 1.5197 1.0217 1.3046 1.1788 1.8328 0.9951 1.7569 1.0758 0.9669 1.2054 1.5138 2.1246 2.5624 2.0689 1.8574 1.4490 1.6764 2.9608 1.6234 1.7786 2.3081 1.7117 2.2058 3.7479 2.2029 2.7071 2.0850 1.6946 1.8582 1.7926 12.5262 12.3322 50.7061 6.2753 6.4683 6.5523 6.7301 6.8372 6.9217 6.9837 7.0145 7.3822 7.3963
1.0222 0.9405 6.3006 4.0717 0.6609 0.2956 4.6813 5.6768 3.0465 0.3630 0.2235 0.6857 0.1487 2.5277 5.3000 2.9661 4.2630 5.2712 5.5638 4.3771 2.0745 0.1351 5.7365 4.7662 5.1859 0.2901 5.2056 15.6982 3.8105 13.8114 6.6445 1.7829 1.3054 0.6392 0.8643 1.2937 4.9730 5.7910 1.1779 9.0746 35.7092 9.7738 25.6932 16.4937 3.5040 21.5523 1.1219 30.5985 70.4847 68.5646 26.2831 33.9299 22.6885 10.3605 33.3792 73.0118 43.4860 31.6763 4.5523 12.1362
1.2172 1.5726 3.2517 0.4467 1.4494 0.1324 0.9441 1.6217 2.5339 4.0703 1.4523 5.6750 8.3701 1.6477 4.6387 2.0212 0.8294 18.1793 12.3165 0.5496 1.6513 3.6617 2.8880 5.3634 6.1794 2.0660 4.2331 9.8456 6.9644 5.7537 4.3282 12.3867 6.6620 6.4710 21.8350 9.6868 7.0501 12.7265 6.5761 6.3930 8.6703 1.2882 8.0082 15.0266 18.0620 11.7037 13.0972 10.5175 96.9509 337.9427 65.9954 121.6882 66.2967 139.1651 95.8495 138.9655 77.6151 81.0284 68.8605 96.6519
0.7378 0.7446 0.7444 0.6274 0.6375 0.6291 0.6443 0.4034 0.3199 0.2671 0.5058 0.7280 0.6918 0.1318 0.7162 0.6446 0.4779 0.0763 0.1459 0.6728 0.4510 0.7454 0.4958 0.3387 0.6891 0.7499 0.4081 0.4192 0.2715 0.4148 0.3374 0.2473 0.4878 0.7496 0.3456 0.2423 0.6566 0.1734 0.7482 0.2767 0.4409 0.6580 0.7489 0.6852 0.7300 0.6867 0.5031 0.2313 0.5042 0.3173 0.0675 0.1221 0.3243 0.3187 0.2743 0.3159 0.7409 0.7455 0.3218 0.2958
0.8491 0.8536 0.8535 0.7711 0.7786 0.7723 0.7837 0.5748 0.4848 0.4215 0.6718 0.8426 0.8179 0.2329 0.8347 0.7839 0.6467 0.1418 0.2546 0.8044 0.6216 0.8541 0.6629 0.5060 0.8159 0.8571 0.5797 0.5908 0.4271 0.5864 0.5046 0.3966 0.6558 0.8569 0.5137 0.3901 0.7927 0.2956 0.8560 0.4334 0.6120 0.7938 0.8564 0.8132 0.8439 0.8143 0.6695 0.3756 0.6704 0.4817 0.1265 0.2177 0.4898 0.4834 0.4306 0.4801 0.8512 0.8542 0.4869 0.4565
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
740.65177 3063.13098 3590.32975
0.99998 -0.00190 -0.00595 0.00182 0.99991 -0.01304 0.00597 0.01303 0.99990
1
0.11694 0.02828 0.02412
2.43669 0.58918 0.50267
119.14 152.48 220.34 274.41 334.42 381.02 454.88 566.90 622.08 658.52 699.54 803.43 872.16 946.50 958.33 1031.40 1080.04 1176.22 1223.94 1263.94 1395.16 1461.87 1498.35 1510.02 1536.11 1560.34 1613.92 1711.14 1735.17 1762.54 1781.94 1866.45 1891.62 1942.88 1963.88 2018.49 2084.55 2117.16 2130.05 2149.31 2240.13 2243.92 2336.51 2353.04 2359.97 2372.05 2378.96 2553.91 2614.06 3745.64 4607.50 4616.64 4637.00 4665.45 4685.00 4701.49 4711.64 4727.31 4868.63 4874.70
0.192960
0.202330
0.203274
0.157968
-493.219673
-493.210304
-493.209359
-493.254665
1.519571D-04
MUNgauss
RevisionA2.1
retrievium
13-Jun-2022
GDB_13 Smiles: CC1CCC2=CC(=CN=C12)C#N
RHF
6-31G(d)
(6D,10F)
C1
158.084398
|X|Y|Z|
40.785585 20.565951 11.188815
21.093397
9
|36.858105|
|12.419037|36.858105|
|7.384756|12.305649|36.858105|
|5.670757|7.694326|12.311634|36.858105|
|5.654177|7.939669|7.975721|12.617240|36.858105|
|4.180060|5.167920|5.098420|7.256964|13.859058|36.858105|
|3.838044|4.552443|4.083751|4.967902|8.045665|13.654301|36.858105|
|4.370435|5.180219|4.157412|4.544454|7.033637|7.929329|13.707766|36.858105|
|5.970035|7.625216|5.222254|5.208348|7.939302|6.811198|7.990206|14.432214|53.358707|
|7.580155|12.603059|7.999118|7.978610|13.684183|8.017847|7.108872|8.472668|19.690908|36.858105|
|2.996884|3.386197|3.149542|3.747901|5.147138|7.724006|13.217446|7.770994|7.041116|4.624127|36.858105|
|2.550812|2.817084|2.662502|3.109781|3.972179|5.439478|7.389979|5.461993|5.440780|3.624565|16.761372|53.358707|
|17.551930|8.792443|6.623970|4.827460|4.480964|3.452064|3.173463|3.533640|6.215707|5.513521|2.570400|3.039855|0.500000|
|17.574044|8.788923|5.423333|4.540162|4.933700|3.910672|3.827161|4.609050|8.721387|6.889793|3.021321|3.512075|0.300939|0.500000|
|17.535805|8.744514|6.790125|6.057322|5.844953|4.383315|3.903288|4.226241|7.304839|6.854079|3.070005|3.561281|0.301189|0.301297|0.500000|
|8.897703|17.568884|8.705059|5.683644|5.945705|4.328257|4.037137|4.754131|9.431779|8.905012|3.106005|3.573182|0.214202|0.212828|0.173248|0.500000|
|5.542558|8.799499|17.556508|8.819790|6.587590|4.623331|3.801516|3.862970|6.423553|6.601257|3.000705|3.489859|0.146011|0.123765|0.138038|0.226018|0.500000|
|7.128554|8.648333|17.579256|8.653976|5.759421|4.101974|3.386984|3.441829|5.704150|5.767904|2.720697|3.199999|0.203315|0.141899|0.189818|0.190347|0.302813|0.500000|
|4.336796|5.637213|8.657284|17.570403|8.758829|6.490602|4.482905|3.955939|5.842183|5.890999|3.565388|4.113803|0.108141|0.100888|0.125793|0.129042|0.223631|0.191469|0.500000|
|5.571573|6.327366|8.688565|17.527098|8.877271|6.220514|4.446117|4.048076|6.148161|6.342660|3.492639|4.018137|0.133422|0.123373|0.184138|0.131733|0.175067|0.219123|0.303073|0.500000|
|3.529493|4.187964|4.424890|6.464906|8.862372|17.718312|8.866247|5.634791|6.696862|5.651299|7.072405|7.408434|0.083869|0.091139|0.104594|0.099656|0.113935|0.103218|0.179933|0.163741|0.500000|
|3.735033|4.197489|3.417575|3.619789|5.035373|5.637911|8.904035|17.722482|12.684101|5.929229|7.148665|7.473378|0.086556|0.113030|0.099700|0.112009|0.089898|0.081226|0.089981|0.091876|0.123817|0.500000|
492.931453
-2426.488982
870.450995
-68.771867
-1131.878400
638.465766
-493.412634
2.000976
4038000000000001
41AADD27A3FFFFFE
414477BCADB6DB6C
40BD580000000001
C028000000000000
4160E251E0000001