NIST 06101422063D 1 1.00000 -780.46079 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 5.2021 -0.6439 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 -1.1466 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 -0.3386 0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 0.9710 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 1.5004 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 0.6765 -0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 2.0992 0.1067 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 0.9388 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 1.7409 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 2.9798 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -1.3027 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 -2.2166 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 0.2714 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 0.3265 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 1.0539 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 2.4057 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 2.3501 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 3.1510 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 3.4369 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 3.4901 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 11 1 0 2 12 1 0 8 13 1 0 8 14 1 0 9 15 1 0 9 16 1 0 9 17 1 0 10 18 1 0 10 19 1 0 10 20 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-06-10 > R38381 > B3LYP/6-31G* > 1.3653 debye > -780.460793096 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 46.8253 0.3905 77.0360 1.5019 122.7242 1.1730 128.2392 0.5305 153.3751 0.4105 246.9752 0.5916 248.0999 0.2689 270.1613 3.2868 296.0084 0.4111 428.2920 1.9681 459.7364 4.8256 464.8229 9.7989 534.7453 0.6529 580.9665 3.0801 683.9434 1.1152 691.0485 3.5308 775.7330 0.0464 792.7190 4.1210 865.4830 8.6662 866.0823 11.3006 966.7438 0.0537 997.7919 6.3723 1002.3366 18.4033 1067.4695 0.4127 1069.6267 2.4341 1082.9663 2.6840 1093.3417 47.6702 1121.5250 80.5470 1236.0614 35.9875 1254.3461 5.2295 1272.4224 0.0638 1299.3861 1.3825 1316.6369 32.4792 1400.5017 88.0799 1435.2110 15.3313 1443.0768 1.0309 1483.6940 5.4277 1504.7813 11.4227 1508.7426 8.8689 1513.3593 11.1298 1524.4813 7.6356 1533.7117 2.5777 1585.5287 45.3206 1604.4667 5.2831 3045.4274 8.0484 3056.9071 27.8565 3095.8411 10.1367 3096.5116 5.8204 3124.1347 9.5922 3125.1192 23.7499 3152.8779 16.4946 3159.2543 8.1305 3179.2361 4.5190 3198.7160 51.1774 > 2.27346 GHz 0.75448 GHz 0.57254 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$