NIST 07131423173D 1 1.00000 -1111.43884 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 2.0019 -0.1365 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 -0.8190 1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 -1.7223 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -1.9405 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 -1.2393 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 -0.3374 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2835 2.0858 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1368 2.0211 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 0.8928 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -0.1792 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 -0.1214 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6232 1.0128 -1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 0.8525 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 1.5803 1.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 0.3917 -1.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -2.5929 3.0629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -0.6282 2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -2.6422 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 -1.3870 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9175 2.9675 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 2.8342 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 -1.0654 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 -0.9611 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5228 1.0597 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 0.1732 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 4 18 1 0 0 0 0 5 4 2 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 5 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 10 22 1 0 0 0 0 11 10 2 0 0 0 0 11 23 1 0 0 0 0 12 11 1 0 0 0 0 12 24 1 0 0 0 0 13 1 1 0 0 0 0 13 14 2 0 0 0 0 15 25 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. > 2014-07-13 > 85-19-8 > B3LYP/6-31G* > 4.9812 debye > -1111.43884038 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.1438 0.8382 49.4983 0.1055 83.9766 1.3754 122.6060 1.4915 130.0950 0.8672 170.4687 1.2668 195.6353 1.0496 238.3414 0.7259 302.0909 3.6819 336.7485 15.2471 349.3036 77.7437 367.4650 7.3031 385.3339 1.3426 416.3767 0.8440 422.1644 4.3391 447.1257 0.3495 490.5320 7.4099 531.2285 13.6542 606.7856 2.0637 632.2634 0.6271 654.6507 29.1306 658.1800 60.6438 691.2744 7.6667 709.7426 29.3682 730.4025 14.5257 757.0884 15.7729 808.8342 28.2449 825.9042 22.6278 857.3759 9.6555 865.0961 1.7676 915.1143 8.4734 936.2044 0.1935 950.6925 1.8560 974.3905 30.0616 980.7572 4.6585 1004.7870 0.9931 1019.4570 0.9880 1057.0302 2.6905 1112.1917 8.6388 1118.0156 0.5193 1133.5317 97.3541 1182.4499 10.3874 1194.1131 0.3729 1207.5468 64.4315 1211.6400 13.8659 1288.0498 256.3522 1298.1676 20.6462 1320.5076 88.9572 1351.3393 14.0609 1367.2648 15.2277 1370.0291 38.8477 1448.3990 173.3876 1495.1305 21.9455 1533.0333 82.1660 1539.5878 1.4200 1637.9050 9.8385 1638.4961 4.5196 1651.8664 37.2778 1659.0132 31.9041 1741.9479 155.3495 3174.3846 14.1156 3184.4440 0.0331 3195.5306 12.4919 3206.0219 33.3667 3216.8754 12.1539 3225.9485 7.1134 3226.7010 2.2194 3235.4828 0.9438 3749.5548 53.5559 > 1.08120 GHz 0.24638 GHz 0.22589 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$