NIST 07281423533D 1 1.00000 -1841.61449 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 40 0 0 0 0 0 0 0 0999 V2000 -0.7397 -3.6212 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 -3.4665 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -4.6677 -0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 -2.4758 0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -2.4319 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -2.6107 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 -1.0710 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 3.5206 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 2.7871 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 2.8988 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 1.4479 -1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 3.5531 -2.9133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2762 -2.5068 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 -1.5777 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -3.3820 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -1.5482 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 -0.6417 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 -3.3481 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 -2.4249 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 0.8118 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 -2.3635 1.4096 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 1.5601 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 0.9161 0.8131 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 -4.3918 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7215 -3.6060 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 -2.4482 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 -1.8652 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 -0.2999 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 -0.8805 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 -0.9432 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 4.5606 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 3.4646 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 0.8941 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -4.0905 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 -0.8307 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -0.9721 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 -0.7378 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -4.0255 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 1.5201 1.5232 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 4 1 0 0 0 0 2 5 2 0 0 0 0 2 24 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 11 2 0 0 0 0 10 32 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 14 16 2 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 15 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 18 2 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 10 1 0 0 0 0 23 39 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. > 2014-07-28 > U355134 > B3LYP/6-31G* > 6.1610 debye > -1841.61449305 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.6235 1.1204 23.0679 0.5265 27.6335 0.0741 34.8691 0.0482 46.7021 0.4299 52.3226 0.3311 56.9806 0.9995 110.8562 0.0118 124.7444 0.7625 127.8092 0.7638 145.5198 0.0975 155.8339 0.1568 166.6522 0.7894 185.2192 0.1501 206.1939 3.1169 228.4145 0.7107 264.3935 1.7867 278.1531 0.0593 299.4469 4.4495 323.2656 10.4304 343.8304 45.6948 358.4546 8.6770 361.8927 32.5598 372.0603 6.7309 380.6319 1.8215 410.4327 12.3752 443.0083 0.2832 460.8120 2.0498 463.2418 1.6978 476.5105 4.6238 493.1708 7.7695 530.6036 2.9610 543.2609 2.8517 562.3843 5.9138 589.0082 13.4597 621.0735 1.9545 648.1470 3.0416 661.6214 31.2005 707.9430 0.9047 715.7224 5.2343 720.4625 5.1460 759.3940 23.4140 790.9429 2.5911 806.1086 12.9770 811.1923 32.4537 845.5595 7.4856 861.7653 22.1218 882.8106 13.6887 891.0434 21.2273 894.4443 15.8938 907.8814 34.4154 913.9280 4.6337 924.7289 0.9753 939.6451 7.7506 950.7969 15.5226 955.7534 39.1679 970.9053 2.0513 1021.7658 3.2023 1098.0195 85.9995 1112.4734 12.0934 1119.5216 1.5174 1120.8249 0.9175 1135.6908 47.7834 1138.5580 221.8144 1195.1013 54.6922 1198.1430 69.7366 1210.1147 78.7916 1217.0511 4.8806 1238.5440 74.1009 1252.3141 238.3551 1285.4476 439.5908 1300.6399 4.8644 1308.6423 82.8834 1328.1336 11.4768 1340.2470 7.8000 1367.1219 14.3736 1373.2877 34.4747 1393.1719 3.9280 1435.7067 7.9752 1446.0941 20.4311 1446.7046 7.6084 1458.7464 61.3835 1502.9427 1.0635 1505.1405 1.7501 1509.8119 13.2056 1518.5876 9.7515 1529.9858 117.1539 1532.6790 29.6109 1544.2921 99.1062 1631.7472 1.6663 1645.6845 1.2919 1649.9440 8.0894 1658.7063 5.7963 1708.6664 65.8925 1805.2262 308.1101 3032.1348 4.6304 3039.2401 48.2912 3054.8132 14.7248 3073.4822 8.1273 3084.5867 25.2154 3127.6177 3.8668 3138.5712 17.3497 3174.7296 14.7598 3195.7879 10.5019 3211.1030 1.9163 3216.7826 0.5867 3217.4728 1.3397 3224.1286 2.8463 3227.7583 2.5027 3240.4956 3.2243 3755.8120 49.1767 > 0.23922 GHz 0.13752 GHz 0.09691 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$