NIST 07091508243D 1 1.00000 -356.76532 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 17.4244 21.1792 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7017 22.0682 -0.2911 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3684 20.0796 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5536 20.0219 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5969 20.9906 -1.8491 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3857 19.1340 -0.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6224 21.0484 -2.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7939 20.1277 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8410 19.1220 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8964 21.7164 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6327 20.1523 -3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5101 21.0936 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 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. > 2015-07-09 > 140-87-4 > B3LYP/6-31G* > 1.3698 debye > -356.765323836 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 49.9478 15.1696 102.6865 3.0830 135.7901 6.8252 194.3019 28.4720 277.5607 22.1468 366.9673 3.0356 385.0915 11.1929 455.1264 120.6197 500.0708 1.8288 644.3926 16.6726 678.4955 8.3537 909.3752 19.7826 962.8221 4.4208 977.8566 14.1582 1017.6711 60.3611 1198.3746 4.5634 1236.1925 0.1819 1303.7675 73.6657 1327.9430 9.1064 1373.7693 1.3390 1470.3401 15.9471 1539.3905 145.2297 1739.2242 31.4410 1800.6015 283.1713 2363.9563 9.3319 3079.2891 0.8110 3119.4528 0.1454 3441.5644 1.5199 3516.6943 1.2351 3623.5051 50.4940 > 4.84191 GHz 1.80746 GHz 1.33625 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$