NIST 07091518253D 1 1.00000 -382.27426 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 5.9769 -2.8019 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 -1.8978 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9651 -0.8242 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 -0.8007 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 0.1240 -0.7613 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 0.1336 1.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 1.0589 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 1.0813 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 2.1442 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 -3.5371 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 -3.3455 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 -2.2012 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0097 -1.4124 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 -2.5003 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8166 -1.5652 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 1.8260 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 2.6942 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 2.8579 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 1.6917 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 6 4 2 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 6 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 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. > 2015-07-09 > 13360-64-0 > B3LYP/6-31G* > 0.0895 debye > -382.274257146 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 47.4399 0.2033 66.2853 0.3126 98.2164 0.5375 208.1336 0.6713 226.5141 0.1732 305.8669 1.4437 378.3419 0.1059 395.3052 0.0734 425.3971 15.0339 493.9260 0.0884 571.6065 0.4025 659.4989 0.0030 728.7143 0.7714 786.5868 0.3866 806.0506 1.2187 872.1724 0.6036 912.9875 4.4838 962.9745 0.0947 987.3958 2.3962 1012.7510 0.0803 1057.3699 32.9917 1074.4222 5.7249 1089.1766 3.2240 1098.9554 6.8886 1240.5901 12.9984 1255.8074 0.5018 1283.5933 13.6249 1294.8988 1.7202 1348.7688 5.8026 1361.5264 34.3568 1399.2554 27.9770 1432.6039 1.5684 1438.8393 1.8862 1506.1293 5.6640 1510.0466 1.3046 1516.1437 14.2753 1526.7693 8.0962 1529.8876 30.5463 1541.3562 21.2132 1585.4287 0.2423 1634.1337 0.2668 3049.9099 21.1330 3054.2213 35.7810 3056.1958 15.4313 3087.9634 10.0727 3115.5902 11.8433 3121.4015 40.1776 3136.9973 3.3176 3137.0771 33.4453 3164.2320 62.5248 3168.4038 1.5522 > 4.59174 GHz 0.98548 GHz 0.86707 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$