NIST 07281410303D 1 1.00000 -1053.93226 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 26 0 0 0 0 0 0 0 1 V2000 172.6991 19.1749 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 171.4668 19.8948 -0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 170.1027 27.4301 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 170.1040 29.0533 -0.0556 Cl 0 0 0 0 0 0 0 0 0 0 0 0 169.6390 26.3225 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 169.6489 24.9568 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 169.1740 23.8243 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 169.0450 22.4986 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 169.2682 21.3803 -0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 168.7229 22.4398 1.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 170.5365 19.2527 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 169.2494 20.0537 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 170.6859 18.1478 0.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 173.3272 19.8261 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 173.1727 18.9718 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 172.5127 18.2275 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 171.1245 27.2656 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 169.4458 27.5283 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 168.6279 26.5542 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 170.2901 26.3028 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 170.6610 24.7293 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 169.0043 24.9723 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 168.1805 24.0689 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 169.8411 23.7184 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 169.6606 21.4899 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 169.0366 20.1656 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 168.4438 19.4386 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 11 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 9 12 1 0 11 12 1 0 11 13 2 0 1 14 1 0 1 15 1 0 1 16 1 0 3 17 1 0 3 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 6 22 1 0 7 23 1 0 7 24 1 0 9 25 1 0 12 26 1 0 12 27 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. > 2014-07-28 > U299714 > B3LYP/6-31G* > 3.8759 debye > -1053.93226361 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.7302 2.5007 19.4487 0.0706 35.1981 2.9654 43.3395 3.8625 73.9491 2.0178 79.1225 6.7641 121.4285 0.3128 122.9160 2.2046 138.7123 0.8480 166.1768 0.8073 188.1085 4.0519 219.6715 4.4993 238.4578 2.2324 286.0653 10.3854 333.2478 16.2677 391.3830 23.5686 405.6492 8.1872 454.4831 106.4794 540.8361 13.2931 583.2405 5.8679 634.0221 1.0306 651.3087 9.4183 733.1716 14.1270 737.9632 41.1917 751.4687 8.5063 798.0577 0.3020 862.9508 12.6630 917.1585 1.6180 922.8368 4.4210 1028.4787 22.9742 1042.8692 27.7225 1051.2098 21.6079 1061.7927 16.2032 1080.8728 1.5870 1094.3330 3.8220 1130.6856 0.2072 1160.3625 5.5038 1185.5396 0.8560 1217.7711 15.2764 1231.5816 123.8717 1264.8172 4.5531 1273.2935 99.7451 1283.6119 45.8140 1293.5181 272.2391 1328.3512 49.0521 1337.9220 2.6606 1353.7323 22.7823 1376.5979 3.5684 1401.8204 0.7818 1425.4314 8.3702 1489.7840 12.2188 1497.4009 1.7437 1499.1642 5.6500 1511.8501 6.8113 1517.8095 0.6438 1520.1116 0.2011 1524.0438 8.1931 1537.7445 6.3687 1554.7778 295.4464 1783.5236 191.8878 1836.8028 247.2382 3032.7526 7.7605 3044.7756 5.0434 3049.2806 31.0110 3053.3464 35.3342 3070.5014 15.1316 3079.7841 27.8927 3084.6074 4.2476 3102.2759 23.1824 3110.2749 31.0109 3132.3532 11.0255 3157.2948 17.4830 3160.9008 16.9019 3185.8829 14.3704 3637.9407 25.4547 > 1.67173 GHz 0.17167 GHz 0.16143 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$