NIST 08031215043D 1 1.00000 -1305.50545 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 122.0695 20.3109 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 120.6952 20.7741 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 117.5709 27.2569 -0.9355 Cl 0 0 0 0 0 0 0 0 0 0 0 0 118.8385 26.3711 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 120.4915 26.9778 -0.4486 Cl 0 0 0 0 0 0 0 0 0 0 0 0 120.5655 22.3037 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 119.1927 22.7435 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 119.1097 24.1916 0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0 118.7891 24.8669 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 118.5198 24.3928 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 122.1348 19.2175 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 122.2688 20.6770 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 122.8703 20.6819 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 120.5091 20.3651 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 119.9137 20.3588 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 118.6926 26.5450 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 120.7325 22.7160 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 121.3340 22.7295 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 118.9942 22.3829 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 118.3982 22.4056 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 3 4 1 0 4 5 1 0 4 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 4 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 7 20 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 > 29003-73-4 > B3LYP/6-31G* > 3.5241 debye > -1305.50544621 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.0096 0.2662 35.6845 0.3270 56.0859 0.5372 73.9386 0.1382 117.0753 0.2517 164.7971 0.6907 205.2711 0.6197 221.9546 0.3201 238.5016 2.2954 247.9166 0.0793 314.2930 8.6696 334.4421 4.3961 416.6416 4.1265 490.0524 6.6489 645.4731 70.6146 712.9588 38.9765 752.4145 2.4942 780.2754 23.2691 807.1311 39.3749 818.3229 20.8318 905.2001 6.9130 920.1624 3.1170 972.3700 9.0911 1000.4606 38.4014 1042.6595 22.9492 1070.1417 2.9683 1143.4773 26.6872 1186.5119 300.8505 1214.7141 43.7363 1266.6202 31.6712 1282.8662 6.6314 1311.9820 7.6257 1335.0462 112.0875 1347.3328 10.1751 1350.0796 28.3132 1406.4635 6.4948 1439.2577 4.1622 1444.6309 0.1037 1516.1093 6.1725 1519.6351 0.1348 1529.1673 1.1904 1529.4920 6.4566 1542.2928 4.8180 1852.4649 174.5920 3028.6797 22.1160 3046.4894 18.0509 3051.5349 22.9697 3058.8661 15.5137 3093.4527 16.6229 3096.4087 21.2678 3114.3935 50.5494 3119.0253 39.4281 3151.9094 20.9469 3187.0976 1.8504 > 1.96112 GHz 0.38035 GHz 0.34694 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$