NIST 07071516183D 1 1.00000 -723.17599 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 28 0 0 0 0 0 0 0 0999 V2000 -1.3666 3.2473 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 2.8644 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 1.3860 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 0.4937 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -0.8528 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 -1.2955 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 1.9612 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.9312 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -0.3967 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -0.7241 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8503 0.3226 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 1.6559 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2758 0.1010 0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7126 -1.0357 -0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 1.0498 0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 -1.9953 -0.4606 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 4.0476 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 3.6214 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 3.4583 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 3.0550 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 0.8001 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 -1.5598 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 -2.3449 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 2.3800 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 -2.6359 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 -2.1679 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 2 1 0 0 0 0 3 8 2 0 0 0 0 4 3 1 0 0 0 0 4 21 1 0 0 0 0 5 4 2 0 0 0 0 5 22 1 0 0 0 0 6 5 1 0 0 0 0 6 9 2 0 0 0 0 6 23 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 10 16 1 0 0 0 0 10 9 1 0 0 0 0 11 13 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 16 25 1 0 0 0 0 16 26 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. > 2015-07-07 > 4657-95-8 > B3LYP/6-31G* > 5.6827 debye > -723.175990904 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 59.6784 0.7770 74.6371 0.2602 91.7865 1.6411 133.4544 9.2202 204.2959 24.3210 214.4057 1.3603 230.0576 2.7349 268.0534 166.9073 336.7299 3.7417 359.6535 6.2253 404.2983 17.0560 414.9081 2.9531 447.9817 0.5280 468.3273 0.0111 484.9260 3.0982 497.3273 8.8055 562.7122 0.2863 594.0076 8.9976 613.8643 6.8459 622.2606 39.1875 672.6101 1.5306 680.7795 3.6178 712.4165 2.0942 751.1267 0.4180 766.1661 42.2554 777.8826 16.8421 788.0466 6.8253 830.5922 1.5120 845.5632 0.5897 883.8257 5.2201 893.5739 0.3990 912.9893 12.4970 960.7967 0.1918 961.7719 1.2100 989.0135 2.4824 1040.2678 0.0123 1051.8721 29.4553 1079.5427 5.1055 1126.8253 40.9657 1181.3503 0.2141 1199.5754 3.7603 1214.0395 3.1615 1248.6919 3.5495 1252.6073 0.2552 1260.9053 78.3435 1266.9144 65.1876 1298.7161 67.4493 1323.7244 53.5391 1341.4278 333.6974 1401.4586 26.2989 1417.3477 39.8130 1455.7239 82.2860 1483.0133 91.2859 1500.4009 14.2710 1508.5284 2.6785 1525.6752 2.0866 1531.0405 32.8201 1596.9241 253.7689 1635.3162 35.4762 1655.9627 157.2100 1663.7268 55.0808 1680.0135 40.3015 3052.6759 15.6434 3062.2594 48.8559 3078.0987 0.3392 3097.1977 31.6985 3181.7729 0.2673 3190.3935 21.3754 3206.8946 29.5729 3250.8670 3.8258 3544.1328 104.6502 3708.5528 52.1585 > 1.01151 GHz 0.42650 GHz 0.30114 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$