NIST 08031215083D 1 1.00000 -745.20063 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 0.2754 16.9573 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 17.1585 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 16.2283 -0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 18.8398 0.1191 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 18.6269 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 20.0362 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 17.9644 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 17.8916 -1.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 16.1847 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 16.6025 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 17.8798 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 19.9789 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 20.4667 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 20.6888 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 17.8613 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2113 16.9677 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3574 18.5653 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 17.0135 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 1 9 1 0 1 10 1 0 1 11 1 0 6 12 1 0 6 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 7 17 1 0 8 18 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 > 37960-77-3 > B3LYP/6-31G* > 1.9197 debye > -745.200627598 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 57.4093 0.7692 88.0954 1.7502 112.3748 2.0184 182.8252 1.4514 234.8888 0.0590 279.0494 0.4976 291.7235 4.9790 294.0969 1.2548 321.1178 3.8539 391.8725 1.2809 419.1506 0.1819 459.9751 6.4476 529.9418 14.0429 535.7201 8.0457 553.8177 26.2858 644.3741 46.4955 695.9371 204.8481 828.3182 23.8652 950.1660 0.6787 984.3884 54.4709 1013.5747 31.1288 1030.5605 2.2451 1037.5663 4.5345 1137.4834 184.2180 1161.9849 39.7687 1186.0770 61.0715 1265.7257 76.1780 1414.4657 17.0778 1419.1820 36.9597 1434.6317 41.4318 1455.6831 68.2544 1493.3539 12.7998 1502.4184 10.9617 1506.0543 6.0857 1516.5943 2.4121 1522.8963 11.5051 1536.3280 5.4752 1733.6086 182.9033 3056.8156 12.7063 3062.0171 1.2240 3064.4021 16.8177 3127.8087 4.7081 3133.0489 4.6705 3135.3963 24.5720 3150.3100 9.8904 3153.7556 14.1674 3163.0988 6.1101 3594.5208 93.9010 > 3.02134 GHz 1.18292 GHz 1.04206 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$