NIST 06251422053D 1 1.00000 -2340.74215 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 43 43 0 0 0 0 0 0 0 0999 V2000 8.2793 3.4725 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 2.1370 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9979 3.9457 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 0.6722 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0419 0.8495 -0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 -0.2961 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 1.2417 1.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3928 1.2661 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 -0.6132 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 -1.5836 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -1.7269 2.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -2.1655 0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 3.0751 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 5.6275 -1.2703 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 1.7280 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6412 -0.4121 0.2227 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 3.6182 -1.1568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.9885 -3.4533 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7702 -2.5243 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 -3.1708 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 -2.2468 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 -2.8977 1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -1.9649 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -2.6421 2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1185 4.1574 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4739 1.7673 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 -0.7369 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.1693 2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8690 -2.9622 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7974 -4.3631 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2447 -3.7623 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0049 -1.6074 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 -2.2056 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2782 -4.0887 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7225 -3.4902 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5199 -1.3312 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 -1.9248 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 -3.8107 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -3.2214 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -1.0612 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 -1.6439 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -3.5067 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 -2.9565 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 25 1 0 0 0 0 2 8 2 0 0 0 0 2 26 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 27 1 0 0 0 0 8 16 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 24 1 0 0 0 0 13 17 1 0 0 0 0 13 3 1 0 0 0 0 15 13 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 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. > 2014-06-25 > U348226 > B3LYP/6-31G* > 1.1856 debye > -2340.74215431 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.0855 0.2256 14.9957 0.0776 24.6573 0.1182 36.5078 0.1614 39.8293 0.3410 45.7544 0.2683 55.5205 0.5173 65.7821 0.1052 83.8242 0.3261 89.1022 0.5786 99.5822 0.5703 110.3164 0.0374 122.4837 0.7906 144.0191 0.6808 152.8429 1.0324 160.3351 2.0133 163.8659 1.2893 173.6810 1.6240 206.1772 0.0492 216.6584 0.4160 236.7851 2.2114 251.5486 0.0924 255.1885 4.2692 274.7850 0.3385 293.8209 1.6835 306.2356 0.9355 323.0244 1.9122 338.0297 3.2239 342.0670 21.1357 368.3342 4.6782 408.3806 1.8800 461.4333 3.2113 486.0685 4.6757 505.7461 6.3870 528.6017 2.2477 550.8577 3.8225 570.2982 3.0566 623.8595 8.1299 626.1881 26.5524 651.8603 9.5654 685.1541 8.4785 720.3158 9.3703 740.8655 4.7101 752.1313 1.1881 767.2258 21.2200 781.1071 6.9735 799.6588 5.6203 816.4240 47.6234 818.0694 30.8669 852.3047 0.7406 895.3899 20.3027 907.3877 0.8024 919.1904 0.0508 933.2305 21.1302 948.9743 0.3817 952.5997 4.4117 991.8076 133.6312 1002.9199 1.4509 1023.8730 49.6071 1031.0378 27.3944 1039.6948 5.7220 1047.7367 53.3019 1061.8276 2.6751 1072.6508 1.0591 1081.5126 5.7943 1113.8636 37.2504 1143.4203 690.9905 1150.2526 9.0800 1165.4719 54.0400 1208.3244 39.1871 1209.6790 25.6057 1220.8718 47.0817 1248.5404 7.0564 1261.6074 194.1160 1265.6292 2.0157 1297.3203 0.7794 1312.7310 17.8487 1318.6522 567.7035 1325.1631 239.5463 1337.7277 0.2618 1343.2769 50.3882 1345.4883 90.8155 1354.8614 1.4650 1359.6340 17.0534 1381.1656 13.4716 1420.1892 9.6530 1430.3071 0.0811 1431.2693 69.8758 1443.3667 1.0250 1443.9409 5.6227 1484.8522 118.1520 1514.2390 5.1856 1515.9956 0.2861 1518.2778 3.1093 1521.9168 0.2714 1530.0753 1.6619 1530.6004 5.7601 1539.0497 0.1242 1545.1080 5.1240 1610.0087 2.4737 1617.9159 3.4163 1726.6033 4.9038 1800.1874 179.2086 1839.7889 128.6152 3013.6357 1.3485 3016.4996 2.2290 3022.9446 9.7123 3030.1787 86.7515 3035.6083 2.0205 3042.6681 42.5307 3042.9622 1.5956 3050.7433 23.2326 3058.6412 1.3303 3073.8476 78.4575 3088.7017 34.9384 3097.6601 31.5964 3107.3305 68.4761 3112.1887 43.0508 3145.1635 24.5492 3226.7342 0.0010 3227.1366 0.1849 3233.5754 0.3793 3239.8148 0.3757 > 0.38434 GHz 0.04454 GHz 0.04093 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$