NIST 07061520483D 1 1.00000 -2471.44690 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 21 0 0 0 0 0 0 0 0999 V2000 0.9029 0.2739 0.3332 As 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 0.7558 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 2.2670 -1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 -1.6305 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -1.8128 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -0.0801 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 1.1882 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 0.3141 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 0.2701 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 2.7349 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 2.4977 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 2.7540 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 -2.1476 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 -2.0479 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 -1.4332 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 -2.8701 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -1.2749 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 -0.7622 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -0.6103 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 1.7174 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 0.9540 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 1.8857 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 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. > 2015-07-06 > 617-75-4 > B3LYP/6-31G* > 1.1120 debye > -2471.44690085 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 55.2034 0.1146 74.4470 0.0048 92.0203 0.1892 124.5013 0.0026 147.8922 0.0174 182.1811 0.0356 219.2039 0.0187 230.4369 0.0728 250.0194 0.0554 295.0350 0.5317 295.6124 0.2930 308.7844 0.8322 537.3641 3.6717 538.9502 8.3506 560.2251 14.5879 685.5390 1.4036 723.0976 8.2063 744.7014 13.9106 965.6922 1.5550 975.8608 0.0663 985.2404 2.1320 988.3733 0.7940 995.5792 1.4406 1021.0719 3.6170 1034.7521 11.1410 1064.0935 5.6314 1072.5266 0.1632 1254.0157 19.8847 1257.9189 14.6210 1280.3641 0.1675 1285.8167 1.2180 1288.4762 0.2449 1301.6380 0.8154 1437.5260 0.5126 1441.7688 2.1697 1444.0104 2.2786 1488.6431 0.1764 1501.5993 1.0184 1503.3759 1.2818 1527.4026 3.6887 1528.1061 1.9335 1528.3799 2.4181 1533.0184 7.3612 1533.3308 2.3969 1539.0793 7.2714 3040.5654 49.3760 3040.8711 13.5524 3041.5818 69.5160 3044.0024 7.1103 3046.0775 14.7103 3047.5369 26.4831 3090.4699 0.3279 3091.7315 3.9772 3093.8719 4.3071 3100.4394 37.1873 3101.5618 40.6008 3103.3783 36.2639 3116.1149 16.3017 3117.4100 71.8451 3121.5631 36.9735 > 2.19575 GHz 1.33452 GHz 0.95238 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$