NIST 07061517573D 1 1.00000 -877.71241 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 -1.3578 0.0557 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 1.2537 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 1.2523 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 0.0274 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 -1.1577 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 -1.1520 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -0.0978 0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6414 0.9789 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 -0.0520 -0.0692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -2.2510 0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 2.1892 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 2.1814 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -2.1441 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9718 -1.0761 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 1.7473 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 0.5718 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 1.4632 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M CHG 2 6 1 10 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-06 > 54818-75-6 > B3LYP/6-31G* > 4.0032 debye > -877.712410286 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 60.9415 6.1178 112.1379 2.5889 164.2957 1.8452 179.8961 0.4202 221.6502 1.2139 267.0978 1.8266 345.5533 2.9827 363.4190 12.9776 429.1311 9.0365 457.2754 4.8982 506.6309 63.1231 552.6176 26.4871 573.0136 8.6754 630.5596 5.1404 668.4807 15.7004 697.4329 0.1645 794.3543 33.1495 809.3289 0.4209 852.1828 22.6349 915.1071 0.0544 933.0091 64.4777 1095.4826 19.9205 1120.3198 39.5992 1138.6650 5.0223 1168.2722 5.6927 1196.1597 27.5245 1251.8181 19.0860 1270.8626 90.6103 1305.5528 7.4288 1400.6477 32.9368 1438.0624 37.5276 1492.0576 48.8556 1494.2984 6.3556 1513.8026 8.1778 1546.8534 9.7047 1574.2183 257.0452 1608.5790 88.2858 1686.7575 243.6129 3016.4695 79.8793 3068.4071 39.4239 3153.7506 14.7491 3225.1257 5.1993 3240.6803 0.9176 3279.9430 1.8479 3528.5247 73.0102 > 2.72633 GHz 0.65417 GHz 0.52962 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$