NIST 06271423273D 1 1.00000 -1991.30281 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 24 0 0 0 0 0 0 0 0999 V2000 -0.2361 1.3879 0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 -0.5072 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 0.8703 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 1.7655 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 1.2673 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 -0.0958 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 -0.9781 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 0.4890 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.8855 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 -1.7550 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 -1.2590 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 0.1127 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 0.9929 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 -2.6910 -0.0132 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 -1.4066 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7257 2.3870 0.5476 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 -3.4724 -0.4321 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 2.8260 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 -0.4764 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 -1.9536 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 0.4997 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 2.0651 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 7 14 1 0 5 16 1 0 10 17 1 0 6 7 1 0 7 2 2 0 2 15 1 0 15 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 9 8 1 0 8 1 1 0 1 3 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 2 0 4 18 1 0 6 19 1 0 11 20 1 0 12 21 1 0 13 22 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. > 2014-06-27 > R50323 > B3LYP/6-31G* > 2.8018 debye > -1991.30281168 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.2842 0.3401 50.2863 0.5153 111.4786 0.2043 143.1139 0.8218 157.3985 0.0847 181.7179 0.2530 192.2358 0.0304 212.6518 0.0007 252.7962 0.2454 291.8314 0.0030 330.1316 1.8827 354.5570 0.1743 358.9941 0.6152 401.5449 1.8656 416.3960 2.2066 494.6069 4.7395 533.5378 0.1541 538.0371 0.6261 541.1180 0.6344 548.0560 0.2447 575.4502 1.0084 575.7680 2.7280 622.2847 8.8032 672.6995 0.0012 689.5849 5.2065 703.6272 1.3498 765.2647 11.7690 775.9571 45.7817 831.5964 46.4463 849.7127 36.9120 863.3779 2.2029 889.4909 0.5288 894.0855 19.4738 935.8823 115.3063 957.0258 0.9341 977.3840 158.7116 1097.3083 12.9950 1116.4000 12.0358 1172.3360 7.7373 1197.8598 9.6273 1217.6746 19.9975 1241.0874 4.4720 1255.5041 11.0721 1281.0609 2.8204 1331.0359 0.6093 1339.1822 345.9832 1361.4458 11.3627 1449.3916 58.5473 1503.9728 76.4680 1512.3576 846.9502 1520.1327 30.2345 1619.2185 104.6953 1627.3548 10.8869 1658.1480 63.8064 1671.3154 4.5974 3211.3445 5.2537 3227.6139 1.9851 3234.9530 3.6945 3243.8193 0.8893 3250.3800 1.1135 > 0.62403 GHz 0.21740 GHz 0.16123 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$