NIST 08031215013D 1 1.00000 -1421.79004 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 6.4737 4.3235 0.1045 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1358 3.0154 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9314 2.8741 -0.6192 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3832 1.7328 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0440 3.4301 -2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 0.7457 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 1.5780 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2026 2.4331 -3.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8824 4.7574 -2.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 -0.3810 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 0.4547 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1864 2.7587 -4.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8637 5.0799 -4.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 -0.5324 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0137 4.0848 -5.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8896 0.8520 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 2.3419 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3428 1.4005 -3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 5.5416 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5487 -1.1403 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 0.3515 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3081 1.9733 -5.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7311 6.1158 -4.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 -1.4106 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 4.3387 -6.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 4 6 1 0 6 10 2 0 10 14 1 0 14 11 2 0 11 7 1 0 4 7 2 0 5 8 1 0 8 12 2 0 12 15 1 0 15 13 2 0 13 9 1 0 5 9 2 0 6 16 1 0 7 17 1 0 8 18 1 0 9 19 1 0 10 20 1 0 11 21 1 0 12 22 1 0 13 23 1 0 14 24 1 0 15 25 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 > 2051-90-3 > B3LYP/6-31G* > 2.8218 debye > -1421.79004461 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.9108 0.1748 40.9329 0.0754 77.5567 0.2887 109.3244 0.2003 157.1156 0.0219 218.4368 0.8907 231.1839 1.3877 266.6702 2.6068 272.0013 0.0023 315.3388 0.2662 327.8442 9.1601 371.4141 5.4613 411.8149 0.0253 418.3297 0.0647 505.6034 4.6034 524.3861 1.6515 621.1543 18.9338 632.4058 5.7687 633.5404 0.7141 666.4100 29.1231 703.9049 7.5560 709.3691 13.4123 726.8980 193.4391 770.7894 47.9341 802.7623 12.3447 856.2132 5.3279 856.6894 3.7052 866.2138 34.2951 901.5812 22.5897 941.9787 0.4845 943.1060 0.4823 975.0057 0.1730 975.5321 0.0120 1000.6949 0.1025 1000.7341 0.0922 1017.8361 2.3917 1018.2118 0.3074 1061.3967 0.0844 1063.4940 3.4377 1122.0167 2.5180 1123.3061 0.1235 1179.8890 20.6129 1195.6143 0.0438 1196.0983 0.0857 1220.5394 31.4176 1224.2020 0.4078 1230.3175 27.4842 1340.6937 5.7838 1346.9827 0.9561 1368.6779 2.7514 1369.4738 1.4827 1491.0751 19.3891 1494.9498 11.4275 1540.8221 3.7729 1542.5542 10.0067 1639.9551 0.2362 1642.8272 0.3514 1658.6327 0.2022 1659.4287 0.0154 3187.5070 0.0352 3187.5957 0.0312 3197.9365 13.2219 3198.0485 11.7083 3209.0327 46.1279 3209.4001 14.2399 3218.6008 9.0091 3219.3118 8.3622 3239.1695 3.3498 3239.5926 1.6500 > 0.71259 GHz 0.37830 GHz 0.32059 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$