NIST 06211407483D 1 1.00000 -399.98237 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 15 0 0 0 0 0 0 0 0999 V2000 -1.5507 0.3395 2.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 0.0670 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 -0.7577 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 0.4962 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -0.4331 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 0.2840 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 -0.5411 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 0.7298 -2.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 -0.5960 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0785 -1.8159 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 1.0391 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 0.5828 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -1.1118 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 -0.2215 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 -1.5860 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 6 8 2 0 4 2 1 0 2 3 1 0 3 5 1 0 5 7 1 0 7 6 1 0 4 6 1 0 3 9 1 0 3 10 1 0 4 11 1 0 5 12 1 0 5 13 1 0 7 14 1 0 7 15 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. > 2014-06-21 > 1121-89-7 > B3LYP/6-31G* > 3.1785 debye > -399.982368903 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 102.9991 0.0775 126.0197 4.8863 248.3560 1.5457 373.8394 21.1109 435.4423 12.2245 452.1689 1.1617 539.5879 17.9905 550.3757 3.0309 618.8987 5.9317 659.9586 2.4856 753.9897 28.1931 770.1317 87.8931 876.4464 0.2094 909.3597 0.6143 921.2726 3.6445 983.9940 1.0808 1063.5931 8.3034 1089.4518 1.8778 1168.8718 65.1621 1205.2621 91.4469 1281.0956 125.0555 1283.4192 11.1993 1355.2167 54.1149 1373.8429 23.9896 1377.7476 56.6752 1395.1435 17.3369 1430.7738 66.1823 1488.5571 1.4106 1500.2708 8.9998 1530.9832 4.0023 1817.7115 551.3841 1828.1594 120.9513 3039.3661 5.0062 3040.9902 4.4711 3059.9101 32.3816 3105.0225 24.5735 3128.7837 10.6794 3130.0839 6.9379 3564.0034 37.7055 > 3.29565 GHz 1.92531 GHz 1.26602 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$