NIST 08031215093D 1 1.00000 -1104.09896 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 6.3120 1.8438 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8455 0.5835 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 2.0626 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2402 2.9975 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 -0.4869 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 -0.2556 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -1.6933 0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 1.0040 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 -1.6041 0.3232 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 3.9093 -1.7912 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3931 2.5923 -1.5459 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 3.6479 0.1675 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9134 0.4037 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5233 3.0448 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 -2.3393 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 1.1465 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 10 1 0 4 11 1 0 4 12 1 0 5 7 1 0 6 9 1 0 1 2 1 0 2 5 2 0 5 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 2 13 1 0 3 14 1 0 7 15 1 0 8 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 > 40889-91-6 > B3LYP/6-31G* > 2.1477 debye > -1104.09896261 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.6019 0.0810 79.3395 0.4189 158.3041 0.8964 179.7049 0.2948 257.6686 1.9581 265.0568 0.5563 277.4536 0.5963 349.8317 0.8779 377.0028 0.5239 419.0357 118.9958 447.3438 8.0444 461.9002 0.2737 528.9224 0.9835 532.9666 21.4975 574.6738 6.7825 594.0564 11.0184 662.5794 4.8240 693.7002 1.0872 716.4168 1.0895 751.5357 19.6097 824.9508 27.1758 896.8738 22.7790 933.3672 51.6917 947.8317 0.3068 1056.0899 40.0099 1096.2553 100.8671 1170.1248 20.7166 1189.8473 255.8747 1215.1178 121.6564 1230.8808 173.2085 1280.4788 70.2623 1313.9849 96.3206 1360.0224 234.0110 1381.8800 112.8674 1495.5365 75.9998 1538.7162 53.5815 1640.9097 48.4907 1668.4827 12.9174 3221.4113 0.5609 3237.0947 1.1978 3238.4618 0.3549 3698.9875 76.1561 > 1.93948 GHz 0.41689 GHz 0.36534 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$