NIST 06081422493D 1 1.00000 -917.29652 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 -5.8035 -1.2345 -0.3131 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -2.1564 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 -1.3694 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6863 0.3564 -0.6473 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3100 0.0125 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9231 -1.3256 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1705 -2.2798 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7238 -0.2423 -0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9472 -0.2088 -1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9040 0.9000 -2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7791 0.6803 -3.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2759 0.9944 -3.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0634 -3.0112 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 -2.5014 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -1.7855 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 -1.3558 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0146 0.8216 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 -0.0882 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0988 -1.1893 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7449 -0.0214 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7148 1.8472 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7798 1.4776 -4.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7958 0.6799 -3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9013 -0.2775 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2892 1.8133 -4.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0797 1.1768 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5125 0.0683 -4.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 8 9 1 0 1 6 1 0 9 10 1 0 10 11 1 0 6 7 2 0 10 12 1 0 3 4 1 0 4 5 1 0 5 1 1 0 1 2 1 0 3 2 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 5 17 1 0 5 18 1 0 9 19 1 0 9 20 1 0 10 21 1 0 11 22 1 0 11 23 1 0 11 24 1 0 12 25 1 0 12 26 1 0 12 27 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. > 2014-06-08 > R392860 > B3LYP/6-31G* > 0.8675 debye > -917.296516824 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.9272 0.0955 33.8613 0.2063 57.9117 0.1162 79.7644 4.2271 96.3579 1.8849 112.2555 4.0813 215.4840 0.8984 224.4646 0.1707 252.7347 2.2303 259.9203 0.1570 307.0884 2.1610 360.2302 5.4543 384.7926 22.0389 413.7141 5.0381 422.6338 2.0205 448.2728 2.0549 521.9814 1.7713 596.1569 3.4784 638.3201 18.8555 694.7225 3.6779 713.3357 10.4013 756.6509 20.7733 824.8862 3.6572 832.8930 5.9486 903.8570 13.0338 934.1743 3.1808 944.3135 10.4085 945.8016 3.8984 955.7240 2.9929 967.4001 9.2786 979.5853 6.9454 998.0378 59.9192 1043.0575 16.5317 1114.2037 78.2737 1155.5152 0.1708 1171.8234 4.9276 1198.5721 17.7621 1209.7580 15.4332 1211.8596 40.8866 1232.2670 290.2517 1269.4440 127.8159 1300.5722 134.8485 1316.5436 29.2151 1328.8722 33.4627 1347.4495 0.9653 1384.8822 21.9725 1398.4009 1.5928 1417.4198 43.3907 1431.1635 2.3140 1447.1812 140.9014 1457.8895 144.9758 1512.7119 10.2168 1514.8250 1.3971 1521.6860 1.0914 1523.0165 2.6528 1528.2301 6.8844 1535.0021 5.2041 1537.8112 38.7772 1543.5244 14.2365 1800.2864 310.7796 3027.8321 16.0584 3041.8580 26.6987 3050.0301 17.4723 3068.8539 34.7718 3075.9711 44.1069 3089.3799 39.0433 3090.6850 20.2529 3104.7024 29.2595 3113.9151 11.9695 3119.1725 50.8046 3125.1369 29.9257 3142.5826 13.6900 3145.4826 12.6205 3175.3060 1.0077 3209.4221 0.4018 > 1.54712 GHz 0.42229 GHz 0.38973 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$