Version2.0 2018-10-26T09:51:08Z 10.1021/ja902302h Gaussian16 RevisionA.03 RPOIRIER 27-Jun-2017 #N HF/6-31G(d) OPT FREQ GDB_13 Smiles: CC#N RHF 6-31G(d) (6D,7F) CC#N C01[X(C2H3N1)] 12 C1 51 CC#N CC#N CC#N InChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N InChI=1S/C2H3N/c1-2-3/h1H3 InChI=1/C2H3N/c1-2-3/h1H3 CC#N C01[X(C2H3N1)] 12 C01 51 CC#N CC#N CC#N InChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N InChI=1S/C2H3N/c1-2-3/h1H3 InChI=1/C2H3N/c1-2-3/h1H3 58.8868007040 -131.9275337 1-A 160.5191 11 40 51 |A|A|A|A|A|A|A|A|A|A|A| -15.57013 -11.28248 -11.27515 -1.22718 -1.03887 -0.69325 -0.63021 -0.63020 -0.54948 -0.46397 -0.46397 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.21165 0.21170 0.22441 0.32384 0.32391 0.36489 0.43032 0.73759 0.73760 0.79256 0.83537 0.83544 0.88979 1.02657 1.09038 1.09045 1.11317 1.11324 1.17419 1.36913 1.63729 1.68887 1.68892 1.78605 1.78611 1.83771 2.21135 2.21189 2.28889 2.28954 2.48883 2.55439 2.55466 3.11993 3.12462 3.12472 3.62083 4.43460 4.53309 5.00464 18.38441 4.0423 -0.0006 0.0001 4.0423 |XX|YY|ZZ|XY|XZ|YZ| -20.9075 -17.5087 -17.5085 0.0017 -0.0003 0.0000 |XX|YY|ZZ|XY|XZ|YZ| -2.2660 1.1329 1.1331 0.0017 -0.0003 0.0000 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 11.8049 -0.6719 -0.3686 1.6976 0.0000 -0.0000 1.6975 0.6748 0.3681 -0.0000 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -176.8803 -22.5991 -22.5972 0.0060 -0.0010 -1.1149 0.0005 -0.6097 -0.0002 -29.8572 -29.8579 -7.5321 -0.0001 0.6095 1.1162 0 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41.02655 1 2 3 4 5 6 7 8 9 10 11 12 |A|A|A|A|A|A|A|A|A|A|A|A| 425.2195 425.2508 973.1305 1174.3144 1174.4590 1563.2728 1617.3683 1617.3722 2622.8584 3236.5988 3317.4527 3317.4826 3.8042 3.8046 4.6394 1.4379 1.4380 1.2280 1.0399 1.0399 12.6194 1.0339 1.1045 1.1045 0.4053 0.4054 2.5885 1.1683 1.1686 1.7682 1.6027 1.6027 51.1493 6.3813 7.1619 7.1619 1.6278 1.6298 8.2145 1.5351 1.5372 0.6428 9.2422 9.2284 13.0729 4.8746 3.9369 3.9462 5.4326 5.4374 4.4188 0.0466 0.0472 8.0637 16.4607 16.4586 42.3429 128.9801 69.4922 69.5208 0.7500 0.7500 0.2180 0.7500 0.7498 0.6599 0.7500 0.7500 0.2834 0.0008 0.7500 0.7500 0.8571 0.8571 0.3580 0.8571 0.8570 0.7951 0.8571 0.8571 0.4417 0.0016 0.8571 0.8571 298.150 1.00000 1 2 3 4 5 6 6 6 7 1 1 1 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 11.18790 194.06131 194.06139 1.00000 0.00002 -0.00000 -0.00002 0.99958 0.02897 0.00000 -0.02897 0.99958 1 7.74175 0.44632 0.44632 161.31186 9.29985 9.29985 611.80 611.84 1400.12 1689.58 1689.78 2249.20 2327.03 2327.04 3773.71 4656.74 4773.07 4773.12 0.048900 0.052392 0.053336 0.024970 -131.878633 -131.875142 -131.874198 -131.902564 9.514003D-05 MUNgauss RevisionA1.0 retrievium 26-Oct-2018 GDB_13 Smiles: CC#N RHF 6-31G(d) (6D,10F) C1 41.026545 CC#N CC#N CC#N InChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N InChI=1S/C2H3N/c1-2-3/h1H3 InChI=1/C2H3N/c1-2-3/h1H3 |X|Y|Z| 4.309037 4.309011 11.102645 5.907378 0 |36.858105| |12.978547|36.858105| |7.319858|16.788530|53.358707| |17.604567|9.078138|8.260146|0.500000| |17.604569|9.078143|8.260153|0.300137|0.500000| |17.604731|9.079121|8.258650|0.300136|0.300136|0.500000| 131.733921 -425.712817 121.167855 -18.003298 -190.814338 58.886805 -131.927533 2.001470 BBC79CA100000000 405D000000000000 40151745D1745D17 0 0 0