NIST 08061409233D 1 1.00000 -1245.22998 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 34 0 0 0 0 0 0 0 0999 V2000 3.1463 4.2421 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 3.1442 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 4.1844 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 2.0050 -1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 3.0368 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 1.9190 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 3.0779 1.4061 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 0.5909 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 -4.1811 1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -3.1215 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 -4.0260 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 0.5812 -0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 -0.4084 -1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -1.9362 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 -2.8126 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 -0.5374 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 -1.7477 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -0.3950 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 -1.4429 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1946 -2.6310 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 5.1400 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0575 3.1733 -2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 5.0206 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 1.1307 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 -5.1134 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 -3.2464 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -4.8305 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 1.4683 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 -1.1352 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 0.5337 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.3043 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9123 -3.4468 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 6 8 1 0 8 12 1 0 8 13 2 0 12 16 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 5 2 0 5 3 1 0 1 3 2 0 19 18 2 0 18 16 1 0 16 17 2 0 17 14 1 0 14 10 2 0 10 9 1 0 9 11 2 0 11 15 1 0 17 15 1 0 15 20 2 0 19 20 1 0 1 21 1 0 2 22 1 0 3 23 1 0 4 24 1 0 9 25 1 0 10 26 1 0 11 27 1 0 12 28 1 0 14 29 1 0 18 30 1 0 19 31 1 0 20 32 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. > 2014-08-06 > U306986 > B3LYP/6-31G* > 2.5407 debye > -1245.22997778 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.6791 0.4548 30.0975 2.2096 49.0801 0.4130 71.5231 3.9887 114.4770 1.7266 132.0708 0.1303 169.7943 1.6769 182.0046 1.5317 205.3537 1.5539 255.4550 0.4301 276.7600 1.4235 295.5829 0.6017 324.0412 7.6890 425.2760 10.2174 431.0323 6.1440 435.1577 12.9761 459.6230 0.2701 476.5936 12.1670 481.7970 0.3716 497.7304 21.7457 506.0478 29.5244 532.2256 1.4173 542.3228 3.6694 569.7795 8.4508 606.7537 13.4745 639.7622 2.3897 662.3280 3.4212 693.7836 5.9907 726.3637 11.7489 740.3902 4.2277 751.8096 2.8371 758.4451 34.2971 788.4453 31.6603 794.0127 13.6676 805.5927 0.9970 809.9960 39.6420 867.3715 7.5339 885.4465 2.8542 889.0232 3.6535 901.6861 1.7959 935.6789 5.1823 951.4448 0.4992 970.4110 0.7187 972.2253 1.6870 987.4785 0.5679 1001.3422 1.2272 1049.2160 38.2447 1050.7484 10.8512 1066.0738 4.1524 1078.7493 4.2057 1107.1812 2.8117 1148.8916 6.1911 1157.4354 17.9259 1180.6943 0.5971 1196.2318 3.8753 1197.0241 2.0101 1207.6545 2.3637 1247.8106 6.5986 1263.7390 39.5239 1280.2441 45.8438 1300.8418 75.8839 1305.6735 68.1188 1337.9254 4.3866 1387.2974 62.7161 1410.5192 7.9648 1441.1364 39.9371 1475.2312 12.4430 1485.1450 90.8106 1509.4851 13.4583 1511.4153 13.6230 1545.3272 250.3237 1572.3891 38.0088 1618.9427 2.2176 1631.9574 15.1273 1649.9390 17.8939 1658.1838 31.1375 1684.9544 4.8928 1764.0412 182.3077 3179.6030 1.5031 3183.8659 0.0250 3191.7339 8.5784 3193.1687 31.2172 3197.6165 3.2289 3207.1566 40.1980 3209.6079 23.2077 3212.5201 15.0702 3226.3979 5.6525 3235.3498 5.0546 3247.1242 8.0036 3612.0270 54.2411 > 0.67229 GHz 0.16657 GHz 0.16166 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$