NIST 08031215063D 1 1.00000 -802.55249 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 6.3221 1.8463 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8685 0.6027 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9342 2.0284 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 -0.4779 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2524 0.4492 -0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -0.2715 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 0.9515 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -1.6254 0.2539 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 3.2563 -1.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.6811 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4166 -1.4471 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5831 -0.5021 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 1.0919 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 1.0678 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 4.0557 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 3.4288 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 9 1 0 6 8 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 7 3 1 0 1 3 2 0 1 10 1 0 4 11 1 0 5 12 1 0 5 13 1 0 7 14 1 0 9 15 1 0 9 16 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 > 33786-89-9 > B3LYP/6-31G* > 3.2931 debye > -802.552487953 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 168.5065 3.7695 221.5189 10.5151 226.8152 3.6399 230.8151 0.0094 292.7841 7.8657 300.2070 24.0743 309.2858 14.8132 412.4691 4.5515 500.3832 0.1064 526.8158 11.3470 556.0469 75.7965 559.9142 17.4426 586.5404 35.6094 618.7396 526.3018 660.1213 95.0406 688.4332 17.7483 798.5609 32.7140 800.4978 7.0169 818.3838 77.4262 879.4249 62.2126 1005.4928 5.0086 1025.8618 5.2884 1106.9875 5.3654 1142.4153 0.5324 1152.3349 8.9206 1231.7191 74.5252 1324.0548 0.7689 1374.6112 0.5962 1379.0058 14.1163 1521.4205 38.8480 1531.3136 49.1414 1636.1200 142.6052 1667.9106 174.7207 1695.9525 209.0866 1697.5698 46.4184 3172.0480 18.0639 3216.3595 4.6394 3217.8792 1.0610 3551.6209 22.9751 3551.9053 4.5877 3649.9446 6.4390 3650.0139 11.0022 > 1.81346 GHz 1.09481 GHz 0.68354 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$