NIST 06201403163D 1 1.00000 -415.69924 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 13 0 0 0 0 0 0 0 0999 V2000 0.0096 1.4144 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 2.3893 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 0.1097 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 2.1702 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 0.8179 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 3.0617 -1.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 -0.1654 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 -0.8448 1.6662 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -1.6684 2.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 1.5852 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 3.3811 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 0.6413 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2566 -1.1597 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 3 8 2 0 4 6 2 0 8 9 3 0 1 2 2 0 2 4 1 0 4 5 1 0 5 7 2 0 7 3 1 0 1 3 1 0 1 10 1 0 2 11 1 0 5 12 1 0 7 13 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. > 2014-06-20 > 932-97-8 > B3LYP/6-31G* > 4.2961 debye > -415.699241575 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 91.2386 5.0013 170.4295 5.2650 221.7734 1.3133 395.8053 0.0000 411.7944 7.4096 442.2382 1.4624 448.2807 8.1541 502.4186 9.9064 551.1365 0.0118 641.5179 1.0149 705.4263 2.3588 723.8596 18.9070 772.2879 0.0000 795.6577 15.1118 861.4103 61.4463 972.0104 0.1251 976.1853 0.0000 983.7717 0.0264 1112.2176 18.3157 1183.4504 44.1187 1270.1738 10.7000 1294.4811 49.9061 1340.6725 0.0351 1448.7929 22.8229 1465.3914 15.5441 1604.8408 1.3068 1656.7723 83.0433 1723.3105 463.7898 2213.8773 1055.2955 3199.3732 1.1114 3199.7720 3.8547 3222.7592 7.9593 3224.3116 1.0798 > 5.36391 GHz 1.04315 GHz 0.87331 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$