NIST 08031215043D 1 1.00000 -1436.83310 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 24 0 0 0 0 0 0 0 0999 V2000 1.9437 0.0607 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -1.2168 1.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -1.6680 2.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 0.1866 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 1.2319 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -2.7497 3.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -1.1141 3.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 2.5305 1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 2.3949 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 -3.2673 4.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -1.6147 4.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -4.6227 5.5017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -2.6925 5.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -3.2963 6.6371 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -1.9239 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0371 3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 -3.1887 3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 -0.3104 2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 3.1546 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 2.4866 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 2.2605 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 2.9254 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 -1.1851 4.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 2 0 1 5 1 0 2 3 1 0 10 12 1 0 13 14 1 0 5 8 1 0 8 9 1 0 5 9 1 0 3 6 1 0 6 10 2 0 10 13 1 0 13 11 2 0 11 7 1 0 3 7 2 0 2 15 1 0 5 16 1 0 6 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 11 23 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 > 2759-71-9 > B3LYP/6-31G* > 1.6866 debye > -1436.83309822 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.4202 0.7991 49.8189 1.0838 55.9612 1.5684 98.7935 1.7199 151.1145 0.2139 183.7436 2.3850 197.8526 0.5281 236.6953 0.4237 251.8886 6.3391 273.0693 1.2527 322.2201 1.6716 342.1424 4.6409 405.3707 3.9313 447.9978 2.6623 462.9486 3.2489 539.4260 30.4354 564.7274 91.1864 568.7866 13.4828 634.8880 10.9639 681.9634 6.8222 701.3133 9.4780 720.2562 8.7929 756.0390 29.8054 784.8759 4.6608 820.2052 7.3345 830.9986 25.8554 848.3434 1.7480 879.0073 17.7982 921.3883 12.1140 932.0547 26.6561 959.2619 0.3255 968.1733 23.0539 1041.9793 24.7335 1075.0951 2.6742 1101.5408 2.8192 1123.2877 1.5055 1140.4193 1.4824 1154.8950 90.0700 1178.2442 2.1548 1222.6427 1.8580 1236.5532 16.2167 1241.4591 173.0452 1281.8634 164.4467 1306.2285 49.9089 1333.4550 54.4092 1410.1895 13.2921 1450.6980 255.4820 1480.2136 2.5352 1494.2989 14.6540 1518.6984 20.1582 1522.9803 203.4309 1613.7353 25.9979 1647.3302 73.9925 1776.6990 368.7624 3155.6590 12.2958 3161.9821 12.4318 3210.7461 7.1524 3218.9764 2.4270 3220.3345 0.1097 3233.5216 1.8681 3241.0702 1.7265 3256.7317 4.8720 3578.8533 33.9838 > 1.17484 GHz 0.24113 GHz 0.21162 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$