NIST 08031215103D 1 1.00000 -849.73662 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 12 12 0 0 0 0 0 0 0 0999 V2000 -4.9742 -0.7426 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9644 -0.1726 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 -0.1494 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2126 -1.8059 -2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3730 1.0847 0.5314 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 0.8419 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 1.6577 0.3729 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 2.5054 1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 1.4476 -0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4055 -2.6719 -2.9351 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0118 -0.4433 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 -0.4349 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 10 3 0 6 7 1 0 7 8 2 0 7 9 2 0 6 3 2 0 3 1 1 0 1 2 2 0 2 5 1 0 6 5 1 0 2 11 1 0 3 12 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. > 2012-08-03 > 42137-24-6 > B3LYP/6-31G* > 2.7335 debye > -849.736618211 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 77.5972 1.8544 122.8571 8.4214 132.1255 5.8231 210.0757 0.0521 219.6214 0.0237 373.7583 1.8188 433.8433 1.1819 462.1624 0.0894 482.9530 0.6706 495.8751 0.1461 559.5824 0.1727 639.0487 14.7533 722.6670 9.3548 736.6381 6.8863 809.3272 30.7780 815.0180 31.0459 878.8141 16.8692 899.4571 12.7188 959.5024 2.0289 1096.3631 39.4884 1195.6265 0.7267 1229.8160 12.9162 1382.3944 236.9735 1411.1117 141.2626 1467.7202 35.4682 1585.9599 31.7932 1635.2831 174.4908 2357.4461 20.6920 3274.8267 5.6945 3275.9083 8.5132 > 2.58640 GHz 0.74824 GHz 0.58035 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$