NIST 07161411153D 1 1.00000 -2455.75218 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 -0.4962 0.8925 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 -0.5848 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 1.7501 0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 1.1362 -0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 -4.3079 1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2916 -4.7461 2.7437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -2.8147 1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 -2.4485 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 -0.9478 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1488 4.9644 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 4.1349 -2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 4.5195 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 6.5390 -1.6635 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 2.8729 -2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 3.2519 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 5.5144 1.3601 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 2.4258 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 1.8542 -3.5346 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 -0.8734 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 -1.1261 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 -4.9003 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 -4.6410 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 -2.2600 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 -2.5170 2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -3.0166 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -2.7589 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 -0.6307 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -0.3743 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 4.4766 -3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 2.9125 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 14 18 1 0 0 0 0 14 17 1 0 0 0 0 15 12 1 0 0 0 0 15 30 1 0 0 0 0 17 15 2 0 0 0 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. > 2014-07-16 > U354731 > B3LYP/6-31G* > 2.8635 debye > -2455.75217971 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.8910 0.9062 20.3081 1.3432 28.2418 1.0203 35.9831 0.2933 55.1473 1.2545 65.5908 0.4812 86.2974 0.1320 92.9769 0.1679 128.6746 0.1937 135.2972 0.2680 152.1428 0.8910 156.3313 2.3750 191.1833 2.2119 198.5608 1.2521 214.5654 0.1838 256.7103 2.8903 279.5079 1.5114 289.6259 6.1534 332.9771 0.0301 375.6739 2.5758 392.2919 19.6913 422.5623 0.3401 458.1384 3.6449 478.1922 3.0317 529.9219 1.6753 560.5561 5.2115 575.5112 14.3370 626.7421 3.6025 676.0308 3.2709 686.2994 24.6383 720.6841 5.6839 742.3060 7.0925 743.7953 36.3040 768.3808 0.0403 772.5228 37.2327 843.0719 2.9518 861.4142 6.3222 884.3734 21.3496 914.2391 35.0914 951.1400 11.7148 964.1666 0.4703 1025.3582 27.2590 1041.2431 6.9479 1070.7356 13.9863 1090.5810 73.1077 1103.0097 69.6900 1113.7980 3.1295 1139.9084 715.3351 1154.0085 10.8758 1159.2982 2.0403 1259.2288 39.1896 1263.4594 98.9979 1264.4843 15.8125 1276.3720 26.4660 1317.4456 59.9021 1320.5474 28.3757 1321.4611 17.5138 1348.3661 0.4756 1351.9303 0.0847 1374.2563 18.8814 1383.0640 64.0614 1415.6813 43.2689 1432.7323 19.9221 1488.1098 18.8187 1505.0970 223.0301 1515.1757 0.5130 1518.6057 0.4578 1524.3624 0.0797 1540.0362 5.6706 1603.2829 0.7916 1628.9501 4.4161 1856.0132 160.3205 3020.8389 18.7488 3048.0124 5.5666 3049.9284 12.0450 3056.0874 2.1354 3061.8624 36.1428 3076.6194 0.0822 3096.0584 0.9138 3098.6565 25.2943 3106.0130 49.3244 3156.6739 18.8664 3244.0445 0.8008 3259.9928 1.0089 > 0.64302 GHz 0.07208 GHz 0.06579 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$