NIST 08051402413D 1 1.00000 -2235.24283 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 -1.1678 1.8002 0.1059 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 3.4998 -0.4787 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 1.1042 1.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 0.6819 -1.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 1.6939 0.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 1.1136 1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 -0.1320 -1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 1.4573 -2.5810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 -1.1802 -2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -0.3403 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -2.4755 -1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -3.6048 -1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 -2.6962 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 -1.6455 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 -1.9923 -0.0384 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 2.5621 1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 0.4475 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 0.7443 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 2.1288 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 -0.9775 -2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 -3.4997 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 -3.6235 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -4.5766 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -3.6924 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 2.3519 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 3.6092 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 2.3401 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 4 10 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 10 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 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. > 2014-08-05 > 57018-04-9 > B3LYP/6-31G* > 4.7217 debye > -2235.24283313 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.3503 0.6830 43.2954 2.2525 49.1881 1.3940 50.9217 0.8054 64.8162 2.1519 98.0159 2.0482 100.6569 0.1037 120.8446 0.6705 125.4576 0.2093 156.5628 0.7286 161.5157 0.2865 172.9302 1.7248 197.0691 2.9870 208.1980 0.0076 232.5546 3.2491 239.6115 1.5213 261.8725 5.4863 315.3795 5.0620 343.7911 2.4217 382.6819 12.7433 389.4167 12.5079 431.6516 4.2175 436.5470 2.2671 459.5472 25.2786 502.2117 9.2332 527.3794 0.0698 570.5870 5.1752 577.3020 9.5492 605.6634 6.8338 699.8030 73.9374 731.9807 29.1607 800.7200 7.5600 815.0066 190.2352 848.0738 188.2227 867.5081 33.4226 896.3770 0.5026 902.9585 368.8473 945.2732 77.4236 1038.0990 3.3328 1070.9854 350.9952 1075.0780 13.8286 1088.2606 203.8639 1105.6195 29.7821 1185.2087 0.4752 1188.0210 0.2161 1208.3559 15.0401 1208.5120 13.0861 1237.9941 33.0507 1243.5664 9.4126 1288.4367 212.9571 1319.4019 5.5951 1434.3879 23.3337 1444.0645 0.4549 1493.3072 0.1267 1493.9465 5.2286 1501.6469 167.8229 1517.4979 10.3665 1519.7330 2.0791 1520.2210 27.1440 1520.7686 5.6997 1529.3942 12.4124 1530.4883 4.4411 1607.3416 30.5028 1645.6429 10.0416 3048.3371 26.4073 3068.8490 38.9778 3071.7428 33.0276 3107.3493 16.7600 3133.9777 13.0123 3148.6765 12.4941 3153.8561 13.6441 3173.2893 13.8755 3176.8497 12.9029 3215.5960 1.7758 3218.1729 2.0536 > 0.51184 GHz 0.27841 GHz 0.21161 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$