NIST 08031214543D 1 1.00000 -365.00871 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 7.8419 5.0721 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8368 4.0559 -1.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2263 2.9095 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3008 1.7962 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 0.5641 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 1.9414 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 -0.5059 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 -0.3526 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0615 0.8739 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6307 5.9432 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8741 4.7350 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7736 5.4129 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2952 2.6839 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8869 0.4470 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 2.8994 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 -1.4561 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 -1.1844 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 0.9941 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 6 1 0 4 6 2 0 1 10 1 0 1 11 1 0 1 12 1 0 3 13 1 0 5 14 1 0 6 15 1 0 7 16 1 0 8 17 1 0 9 18 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 > 622-29-7 > B3LYP/6-31G* > 1.1355 debye > -365.008714297 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 94.0155 0.3167 143.3732 6.8407 151.9476 3.4689 214.3967 8.5816 311.2084 0.8932 363.6860 2.9202 418.4802 0.0734 430.6509 2.6290 518.2566 5.7249 633.4836 0.0431 654.9112 5.5356 708.8101 22.7756 774.4428 30.6137 864.7581 0.0506 872.3988 4.5002 931.6885 0.8035 977.4960 0.1019 994.4930 2.2857 1009.4187 3.3065 1017.7859 0.5999 1030.9995 19.4443 1055.2538 4.6618 1113.0461 1.8761 1147.9304 0.0736 1166.4338 5.0188 1192.6912 0.6722 1205.5592 5.4630 1255.6491 10.2221 1346.8390 15.5820 1367.7843 1.4666 1426.6643 11.6930 1464.1654 27.5493 1499.1380 9.1825 1505.6560 3.1668 1527.3369 16.9450 1544.3632 2.8519 1639.4528 5.1074 1662.9780 3.0792 1743.8836 85.0980 2982.3387 18.3307 2988.1698 144.9561 3076.2110 36.4380 3094.6746 24.2060 3175.1834 8.0663 3185.2887 0.8719 3196.3399 28.4289 3208.4604 27.7921 3222.7518 5.5756 > 5.06822 GHz 0.90105 GHz 0.76867 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$