NIST 08031215023D 1 1.00000 -720.62975 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 12 11 0 0 0 0 0 0 0 0999 V2000 20.7228 38.7832 -0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2871 37.3871 0.0304 S 0 0 0 0 0 0 0 0 0 0 0 0 21.2459 36.2941 0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9891 37.2629 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4069 36.9777 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2589 37.8301 -1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3293 38.5072 -1.9675 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6085 36.2399 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1991 37.9813 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4674 37.5118 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1778 37.1006 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1208 35.9228 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 3 0 4 8 1 0 4 9 1 0 4 10 1 0 5 11 1 0 5 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 > 2274-42-2 > B3LYP/6-31G* > 3.2297 debye > -720.629750010 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 67.8025 14.1647 126.1779 9.0506 191.1137 0.6057 252.5518 3.1249 269.3297 0.0719 341.2322 0.3912 378.4834 2.5603 393.5760 14.1563 449.2186 25.1237 529.2678 41.8695 658.3588 7.7598 753.5515 41.7514 901.1759 37.2686 968.9937 0.9947 995.4814 1.6079 1002.9552 19.1754 1126.9903 147.2579 1195.5481 18.2647 1271.4598 25.7074 1345.6127 172.4125 1376.6466 13.2511 1461.6066 9.4751 1481.0759 6.4769 1483.1918 10.4178 2370.1173 5.9411 3086.1265 0.7573 3091.7114 2.9321 3148.2139 2.6086 3186.7972 0.8308 3195.5931 0.1680 > 4.01403 GHz 1.55504 GHz 1.50334 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$