NIST 07031422283D 1 1.00000 -1995.68271 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 35 0 0 0 0 0 0 0 0999 V2000 7.5337 4.5101 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6133 3.6825 -0.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9986 2.3967 -0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 1.4705 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 1.7079 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 0.7620 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 -0.4743 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 -0.7778 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 0.1952 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8531 3.1850 1.9701 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2997 -0.2094 -1.5959 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -1.6724 0.9419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1045 5.9224 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 6.1866 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0195 4.1980 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 7.6410 -1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5147 3.4680 -2.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3228 4.2570 -3.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 2.0076 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 0.9854 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0961 -1.7409 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5976 6.5996 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5320 6.1927 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1128 5.5086 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1825 5.9292 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5740 5.1400 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2784 3.5946 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 7.8090 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 8.3381 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6390 7.9120 -2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5810 3.2468 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0168 2.4942 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7533 3.7157 -4.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2622 4.4231 -3.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8133 5.2368 -3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 5 10 1 0 9 11 1 0 7 12 1 0 1 13 1 0 13 14 1 0 1 15 1 0 14 16 1 0 15 17 1 0 17 18 1 0 4 9 2 0 9 8 1 0 8 7 2 0 7 6 1 0 6 5 2 0 4 5 1 0 3 19 1 0 6 20 1 0 8 21 1 0 13 22 1 0 13 23 1 0 14 24 1 0 14 25 1 0 15 26 1 0 15 27 1 0 16 28 1 0 16 29 1 0 16 30 1 0 17 31 1 0 17 32 1 0 18 33 1 0 18 34 1 0 18 35 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. > 2014-07-03 > R85045 > B3LYP/6-31G* > 3.0384 debye > -1995.68271372 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.7271 0.0625 28.9215 0.2062 40.8249 0.1320 55.5731 0.1533 65.4735 0.3600 80.0338 0.0175 84.5879 1.0589 117.0284 0.3153 141.2572 0.3700 167.0832 0.1767 181.6023 1.3377 190.0578 0.3728 207.8708 0.5765 209.3257 0.1692 234.0742 1.4848 245.0693 0.0469 257.3814 1.4851 299.3355 4.2715 304.1140 2.2087 344.8223 13.9052 357.8582 0.3544 372.5848 0.4883 384.7251 5.0159 414.0290 1.3432 437.6164 3.8621 446.6853 15.3213 515.3290 3.8535 544.6682 32.7177 571.5188 10.2428 572.7812 5.6788 603.2635 17.1873 642.6109 9.5419 716.9927 6.6198 747.7852 3.0455 771.3407 8.7307 782.1255 31.8587 801.3520 75.3692 840.6834 5.5266 866.2033 25.3255 879.3767 10.0713 882.4142 5.8425 889.7025 3.5329 892.4156 4.1793 927.5649 9.0963 934.3873 11.4048 1049.2455 0.6843 1063.3606 2.1155 1069.5323 30.9976 1090.2640 70.8864 1102.9018 10.9140 1105.0822 18.6962 1141.3041 1.1849 1151.7824 33.8907 1155.1296 12.1486 1210.3345 10.1083 1231.3870 26.1479 1269.9203 1.4357 1285.4681 5.9719 1292.9048 40.3449 1307.0660 9.2555 1321.4618 53.1527 1338.7365 0.4593 1346.9097 3.8146 1388.4455 1.6418 1397.0786 6.4312 1418.4643 27.4896 1423.9800 18.4395 1439.5071 0.7836 1444.5200 3.6286 1488.3290 181.6713 1500.9768 13.6578 1513.8561 74.2168 1517.2158 2.4237 1518.1405 1.6567 1529.6853 5.7829 1530.1100 35.7119 1536.6865 2.8289 1538.2132 10.8166 1543.8342 92.7980 1608.4716 41.2219 1630.6858 4.1255 1712.8271 2.5700 2999.9789 24.7608 3031.1791 16.1788 3032.7757 17.0957 3038.3523 28.9989 3039.1319 27.1281 3047.7310 27.6545 3063.4886 17.1926 3067.8481 22.3202 3082.0615 40.9893 3088.1502 4.3614 3112.5915 34.3909 3113.3090 49.3235 3114.0487 48.2648 3120.9472 44.1494 3245.2710 0.3636 3245.8612 0.5433 3551.9415 20.1007 > 0.42138 GHz 0.17158 GHz 0.13384 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$