NIST 08021400133D 1 1.00000 -2224.03391 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 36 0 0 0 0 0 0 0 0999 V2000 1.8956 -2.4469 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -1.6133 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 -3.2415 -2.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 -0.7541 -0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 -1.6698 -2.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 -4.3129 -1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6062 1.8898 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8114 0.5302 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 2.3533 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 -0.3737 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 -0.0559 -0.8130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -4.7647 -2.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -4.7302 -0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2184 1.4699 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 4.0609 0.1448 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 0.1051 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 2.0216 0.1075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 -7.6526 -4.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 -7.2958 -3.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 -6.1735 -3.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -5.8272 -2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -3.1291 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 -1.7921 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 -2.5930 -2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -3.7321 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4374 2.5839 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 -1.4287 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 -8.4569 -4.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 -6.7874 -5.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -7.9873 -5.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 -8.1900 -3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7261 -6.9949 -2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 -5.2730 -4.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 -6.4708 -4.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -6.6839 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 -5.4827 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 2 0 3 6 1 0 4 16 1 0 6 12 1 0 6 13 2 0 8 11 1 0 9 15 1 0 12 21 1 0 14 17 1 0 18 19 1 0 19 20 1 0 20 21 1 0 7 8 1 0 8 10 2 0 10 16 1 0 16 14 2 0 14 9 1 0 7 9 2 0 1 22 1 0 1 23 1 0 3 24 1 0 3 25 1 0 7 26 1 0 10 27 1 0 18 28 1 0 18 29 1 0 18 30 1 0 19 31 1 0 19 32 1 0 20 33 1 0 20 34 1 0 21 35 1 0 21 36 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. > 2014-08-02 > U349608 > B3LYP/6-31G* > 2.7093 debye > -2224.03391433 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.6329 0.1610 16.6760 0.5268 18.8269 0.2359 32.9759 1.2107 37.8816 0.6357 54.6739 0.0908 59.6136 0.6809 76.4938 0.2307 85.1097 0.6570 88.9177 1.7333 120.8808 1.0177 122.0380 0.4099 145.7078 1.9800 174.3341 2.2377 189.5477 4.1130 199.7297 0.5046 216.2335 0.7402 229.0923 1.8752 251.3858 0.3730 261.3487 14.6567 277.6825 2.0837 297.8141 0.7044 322.0840 1.9440 334.7450 1.2462 350.4461 7.4552 418.2628 5.8367 429.7509 13.7973 496.2169 1.7953 537.7469 6.0110 543.3976 3.7827 551.9171 7.0253 564.6658 4.9931 585.6197 6.7140 607.0453 24.1361 629.8516 8.3811 681.1732 13.3023 707.5040 8.4256 752.3635 2.9355 764.6384 2.9413 815.4050 1.0322 820.6758 5.9712 831.1915 55.5549 856.5618 15.6325 872.2540 11.8815 898.6092 23.5112 915.9056 7.8262 960.5671 1.4067 961.2447 29.5839 975.5628 40.5172 998.5052 99.4472 1049.6067 9.7901 1051.5866 30.1975 1075.5302 19.3042 1078.2396 23.0706 1100.0105 7.3370 1142.0067 837.9958 1148.5666 96.2601 1153.7351 3.1587 1188.9599 26.6889 1201.6600 2.3257 1222.4228 18.3817 1236.7145 165.9004 1266.3313 1.2539 1274.2149 139.3644 1297.7705 145.1068 1309.7811 1.0506 1319.6055 4.4188 1326.4506 0.0217 1342.4492 0.2794 1358.7721 391.9582 1403.5297 12.6839 1427.0883 3.8874 1437.3169 77.9296 1441.7766 1.8112 1448.6912 3.6109 1470.5876 98.0372 1488.1715 10.8988 1496.8755 27.8049 1519.7863 0.5628 1525.4483 0.1685 1529.8373 6.5126 1536.9094 2.0492 1547.5416 5.6334 1611.7617 75.6833 1622.0529 56.6466 1817.2154 219.9579 1853.0336 152.6025 3029.6214 14.8413 3043.3444 10.5097 3047.6315 44.3779 3056.4010 5.2330 3068.0753 29.2385 3070.8655 1.6096 3077.0374 17.4112 3082.5749 8.8719 3106.1968 2.5570 3110.6427 20.0518 3117.4867 39.4177 3118.0885 76.0178 3123.5216 6.3952 3248.9437 1.1771 3260.1120 1.1216 > 0.49536 GHz 0.06284 GHz 0.05762 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$