NIST 08031215103D 1 1.00000 -903.23870 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 25 0 0 0 0 0 0 0 0999 V2000 -3.9462 -0.9672 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 -0.2822 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 1.1284 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 0.9269 -0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 -0.4007 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9586 1.8871 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 1.5996 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 2.5712 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 3.8521 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 4.1636 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 3.1958 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 5.0816 1.0622 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 -0.6743 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 -2.0594 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9265 -0.7962 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9576 -0.2667 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 1.8219 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 1.5565 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 -1.0279 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 -0.3371 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 0.6057 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 2.3284 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 5.1628 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 3.4655 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 9 12 1 0 4 3 1 0 3 2 1 0 2 1 1 0 1 5 1 0 4 5 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 2 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 5 19 1 0 5 20 1 0 7 21 1 0 8 22 1 0 10 23 1 0 11 24 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 > 4280-30-2 > B3LYP/6-31G* > 4.6718 debye > -903.238703768 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.3266 0.4659 91.9831 0.0884 118.2744 0.0768 141.2471 3.1820 147.1383 0.0761 253.2914 0.0004 282.6756 1.4698 288.0457 0.0877 321.1822 0.9936 426.5128 0.0777 465.6080 3.3624 500.1727 12.7635 513.0772 8.4074 588.3208 1.1505 647.3364 0.0484 703.1021 0.2889 706.4950 16.7130 789.8151 8.5375 805.5070 0.9849 818.0591 53.6891 886.1066 1.9396 889.0035 7.4590 927.8545 0.6709 934.9373 1.1900 936.9951 0.1500 943.8261 0.5532 987.1759 9.0829 1003.4929 1.2335 1016.6540 7.6159 1062.2731 0.9860 1115.9713 34.0680 1147.6221 0.5644 1164.3694 4.4728 1188.8222 13.2090 1213.0529 0.2061 1222.7196 25.0919 1226.0758 33.9601 1266.6428 17.8764 1283.9938 15.1319 1327.1486 2.1693 1344.8038 0.1617 1345.6624 1.5353 1366.7259 1.6303 1396.9316 1.6990 1398.6881 9.5568 1421.9172 268.5629 1468.1117 0.6311 1519.8152 2.9434 1527.8644 29.7680 1550.6355 322.6084 1555.1970 4.9466 1569.2147 1.3556 1613.4705 3.7201 1663.6176 118.6053 2983.7547 115.0178 2987.6273 17.7264 3049.1883 29.4027 3049.3684 8.4345 3066.8182 22.2008 3070.4121 66.9288 3117.0298 38.2888 3125.1834 42.7359 3209.2289 16.5664 3210.4884 0.0524 3224.9246 16.9777 3226.5228 2.8299 > 3.09130 GHz 0.34345 GHz 0.31291 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$