NIST 08031215083D 1 1.00000 -702.41265 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 10 10 0 0 0 0 0 0 0 0999 V2000 0.1172 -1.2762 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -0.1860 -0.0290 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.6398 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 0.7614 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 1.1249 0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 -0.1031 -1.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 -1.2315 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -0.6174 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 1.5022 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 0.7712 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 2 1 1 0 1 3 1 0 3 4 1 0 4 5 1 0 2 5 1 0 3 7 1 0 3 8 1 0 4 9 1 0 4 10 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 > 3741-38-6 > B3LYP/6-31G* > 3.4862 debye > -702.412645521 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 84.7465 5.7300 212.9232 2.5365 338.4602 5.4950 435.1643 17.5252 577.5909 64.3309 623.1340 6.8535 650.5516 56.2355 703.6486 124.6411 891.7432 8.4816 936.4665 60.5239 1008.4275 12.3332 1038.3573 153.5855 1152.6703 15.8741 1229.5062 160.4211 1231.3405 1.1624 1252.6200 12.5392 1372.5564 0.2211 1400.0102 3.9180 1528.8072 1.5707 1541.8300 0.5627 3071.0532 38.7388 3080.3084 21.7294 3131.9500 17.9662 3159.2356 14.8203 > 5.53793 GHz 3.05483 GHz 2.48256 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$