NIST 07061517133D 1 1.00000 -746.15331 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 -7.0510 -1.5881 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3282 -2.5091 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6679 -0.3104 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5262 -1.8966 0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7425 -0.5482 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9575 0.3348 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 0.6365 0.2167 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 1.6062 1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 1.9904 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7681 -1.7882 -2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2700 -3.5866 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0306 0.6602 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 1.2956 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -0.1206 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 2.5041 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 1.0015 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 2.5676 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 1.1020 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 2.6036 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 1 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 3 2 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 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. > 2015-07-06 > 2024-70-6 > B3LYP/6-31G* > 1.6137 debye > -746.153307482 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.0841 0.6977 51.4730 1.9439 76.5592 0.7834 86.9528 0.1669 172.0941 0.6637 250.4651 0.2042 279.9095 0.4176 324.6207 2.4551 351.5535 1.9037 613.0646 4.9237 637.3527 2.7712 676.7210 0.4810 718.7567 16.5971 737.7791 22.0475 759.5159 19.8049 803.6978 4.3401 817.3529 12.8069 866.9124 0.2809 889.1234 2.5931 903.5066 2.8211 962.3627 15.7897 1000.0106 4.1953 1043.0346 23.9989 1062.7254 0.2199 1086.1896 5.8591 1110.9926 6.2699 1151.8536 1.4350 1193.7366 9.5771 1252.7617 11.9917 1283.9615 5.7664 1285.4684 33.5063 1294.4577 28.4624 1334.5355 12.0250 1438.2577 0.1340 1441.3778 1.3682 1496.5753 3.3383 1519.7647 7.5610 1524.0481 7.0131 1535.5164 1.4268 1546.0311 15.4293 1646.9160 2.5333 3048.3460 34.0562 3055.7443 30.6346 3063.7492 17.9471 3090.5104 12.5708 3117.7966 8.4457 3122.1073 27.5544 3133.6649 28.1006 3263.4028 4.9611 3274.9997 1.7761 3302.8530 1.6052 > 5.14943 GHz 0.56801 GHz 0.55283 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$