NIST 07071505513D 1 1.00000 -1190.08514 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 32 0 0 0 0 0 0 0 0999 V2000 5.9827 1.8968 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 1.9500 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 0.7749 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8497 2.9855 -0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 0.8746 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 -0.2434 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 -0.3001 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 -1.6040 0.6842 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.2123 8.7173 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8311 8.9197 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7225 7.4427 -1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9685 7.8528 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4667 6.5674 -2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8553 6.3791 -2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5264 5.4049 -2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1934 3.5349 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 4.7040 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 3.1329 -2.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 2.8324 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 0.7402 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 0.9050 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 -1.1784 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8860 9.5475 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4243 9.9100 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7966 7.2765 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8932 8.0200 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2610 5.3899 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6179 5.7488 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9900 4.6709 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0150 4.3337 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 5.4047 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 7 3 1 0 0 0 0 7 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 14 11 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 30 1 0 0 0 0 17 31 1 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. > 2015-07-07 > 23522-73-8 > B3LYP/6-31G* > 2.7917 debye > -1190.08513622 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.9551 0.0145 16.8155 0.0075 28.2212 0.4991 42.5467 0.0008 48.5036 0.7277 78.8280 1.1477 97.3912 0.7149 144.7971 0.9265 196.2992 0.0602 217.8499 6.5512 274.8328 5.5924 320.3518 2.0712 337.6458 0.7150 349.4083 4.9881 404.4614 1.2464 417.5064 0.0042 424.5431 0.0737 438.7222 13.8366 514.2975 13.2122 523.0937 7.2860 566.6154 3.4732 569.6899 2.8215 636.7774 0.0093 639.9545 1.2252 663.6431 16.3271 697.1550 1.3298 715.3019 14.5966 735.1383 32.7409 772.7512 15.1724 787.0423 3.0205 816.7205 11.4616 824.0387 0.1189 846.8160 0.9653 850.5296 41.9010 861.7876 0.0312 921.3874 7.1963 945.5155 3.0100 955.3817 0.0076 957.9664 4.0188 966.2044 0.0025 995.4289 0.0381 1018.4875 1.3599 1023.8167 2.6021 1032.6212 41.3196 1057.1181 5.0525 1060.5493 12.4104 1108.2653 138.7981 1115.3028 1.8394 1135.6872 9.1025 1160.0141 470.2896 1181.2392 4.6781 1193.0253 0.0692 1199.4826 59.9489 1214.0208 0.1015 1233.6418 0.9962 1242.5642 386.9820 1310.8649 1.5428 1323.1405 98.1935 1330.1510 8.5213 1341.9817 15.0277 1361.0100 0.0215 1371.1987 0.4008 1409.9434 64.9174 1449.4240 3.0137 1487.2058 13.6715 1501.8581 4.9865 1520.9934 8.4298 1536.3448 164.1712 1547.5511 10.0933 1639.2021 2.4085 1644.4509 1.0595 1651.2828 3.0201 1666.2723 6.1824 1841.1373 181.2625 3055.4474 6.2237 3069.1963 19.8223 3085.5282 0.4152 3112.1805 14.7538 3172.2214 12.3745 3173.0824 7.2235 3187.7319 5.4387 3196.8532 39.0478 3209.5209 24.0631 3215.9522 3.6317 3223.5120 2.1525 3231.1521 2.5247 3258.4762 0.9525 > 1.87924 GHz 0.10000 GHz 0.09812 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$