NIST 08031215013D 1 1.00000 -365.23605 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 18 0 0 0 0 0 0 0 0999 V2000 0.0870 0.4602 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 0.2612 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -0.6779 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -0.7824 -0.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 -1.3172 1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 -1.5978 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 -2.1099 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 -0.8274 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 1.1360 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -0.0651 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 0.7767 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 -0.1549 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -2.4436 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9036 -2.7580 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 -2.6821 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -1.2796 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3567 -1.4649 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -0.4939 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8635 0.0521 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 4 12 1 0 6 13 1 0 7 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 8 19 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 > 2210-25-5 > B3LYP/6-31G* > 3.3559 debye > -365.236049394 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 36.2693 4.3764 65.2742 5.9970 135.8047 1.2054 159.9493 2.0500 239.8881 0.0651 273.4036 0.1811 286.3783 7.3876 326.2066 4.9653 389.2959 38.0354 425.3317 45.1489 442.8956 8.7366 489.3834 1.2083 561.6983 7.8034 674.4126 3.2671 808.8101 18.2649 850.9393 1.3517 919.2519 3.4624 942.4458 1.3661 962.7696 0.3137 984.5490 12.1373 996.6231 6.9143 1019.8158 29.0338 1079.9926 4.0816 1157.6789 13.9212 1187.7591 0.3045 1206.8804 28.6233 1238.4978 146.4478 1343.2708 0.7614 1364.2186 12.6742 1398.9982 2.6138 1424.7625 8.6307 1445.4956 8.4221 1450.4002 16.6133 1515.1648 15.8976 1519.3709 12.7088 1525.0272 71.0149 1539.1934 10.7014 1552.3880 220.6059 1707.1108 37.7875 1770.0898 143.1816 3039.5848 19.4859 3045.8750 30.5563 3091.7045 3.4710 3105.5142 3.9274 3119.1575 57.3352 3131.6008 27.3145 3139.3479 19.3671 3157.1292 15.1376 3178.4813 9.5388 3265.3184 4.3512 3603.3044 14.4525 > 4.65410 GHz 1.04064 GHz 0.96052 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$