NIST 07091514463D 1 1.00000 -553.53204 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 6.3958 1.8223 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8352 0.5403 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0434 2.0838 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 -0.4770 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1802 0.4268 -0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 -0.1829 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2141 -1.7829 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 1.0903 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 -1.2238 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4584 -2.8461 0.9232 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -1.0187 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8553 -0.8302 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1471 2.5838 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 3.0792 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 1.3167 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 -1.9768 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 -0.2514 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 -0.7345 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8977 -0.5742 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7892 -1.4074 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4567 -1.4228 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 8 2 0 0 0 0 7 10 3 0 0 0 0 8 3 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 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 > 16932-49-3 > B3LYP/6-31G* > 4.0256 debye > -553.532043917 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.0760 9.2977 83.3679 1.3321 106.3016 2.0236 150.7201 2.1148 189.2849 0.9976 211.6388 1.6710 224.9244 4.0043 253.1530 2.8761 272.4365 1.2151 288.4453 1.0521 390.0800 1.8732 419.5225 2.4627 446.7767 3.6842 501.0849 7.0140 522.0347 6.9398 574.4668 1.4574 622.2739 1.4302 633.1893 1.2170 686.6128 2.4916 734.4985 4.2287 789.7600 54.2877 804.5573 4.0855 863.0924 1.0223 944.9351 16.6308 970.8391 0.4027 1059.9161 19.2408 1107.7976 7.6073 1137.9141 210.9993 1174.8462 3.6040 1183.8385 0.8915 1202.2175 7.6646 1204.4450 1.3384 1222.9792 1.4478 1234.8093 16.4965 1297.1821 274.0903 1322.2057 47.9125 1379.4785 34.6925 1477.7675 172.5501 1489.1823 7.4388 1512.8833 38.7728 1517.7173 13.2200 1520.9527 5.9772 1528.3338 19.5762 1533.7487 7.5936 1536.2156 83.8780 1628.5616 165.7810 1655.1750 93.3943 2337.2959 44.4899 3035.9019 50.4255 3065.4784 38.3706 3099.5438 36.3472 3148.8329 25.0198 3165.0573 16.7425 3171.3297 15.9167 3199.4674 10.2022 3230.6260 4.7836 3242.5237 5.6326 > 1.38609 GHz 0.83060 GHz 0.52647 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$