NIST 06291401093D 1 1.00000 -1264.09584 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 31 0 0 0 0 0 0 0 0999 V2000 8.0744 -0.7856 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2946 -0.3224 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4847 -1.0021 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4684 -2.1772 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2644 -2.6622 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0827 -1.9599 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 0.5990 -2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 0.9070 -2.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 0.8880 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4942 0.5525 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 0.2203 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 0.2532 -1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 -0.0973 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5156 0.1784 1.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 1.3317 -3.4678 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3533 0.8901 1.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3192 1.0030 3.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4260 2.1032 3.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1458 -0.2715 3.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4141 -0.5911 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3978 -2.7066 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2457 -3.5771 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1450 -2.3328 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 0.6341 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 1.1368 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 0.5435 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1888 0.0268 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9106 -1.0120 3.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2069 -0.0251 4.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1652 -0.6995 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 3 2 2 0 0 0 0 3 20 1 0 0 0 0 4 3 1 0 0 0 0 4 21 1 0 0 0 0 5 4 2 0 0 0 0 5 22 1 0 0 0 0 6 5 1 0 0 0 0 6 23 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 15 1 0 0 0 0 9 8 2 0 0 0 0 9 25 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 12 27 1 0 0 0 0 13 1 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 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. > 2014-06-29 > R536104 > B3LYP/6-31G* > 5.4796 debye > -1264.09584178 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.4892 0.6278 44.7241 0.4141 55.5307 0.8012 62.8348 0.4403 88.5566 2.6853 93.4273 3.5818 114.6003 2.0875 162.5242 1.2527 174.2921 1.8364 183.8547 1.1647 216.9023 1.4648 263.8879 2.1960 280.5631 0.6405 324.4075 0.7680 352.9594 0.4338 398.2678 9.0297 421.1565 8.2326 422.8468 0.1060 455.4493 0.0419 460.0210 7.1918 494.1583 8.4794 527.4314 25.2263 559.1954 6.0097 561.0493 13.3245 589.6928 11.0655 643.7730 0.4849 645.2466 2.9339 664.3259 21.3151 695.2882 3.9802 737.9714 13.6362 754.9240 16.6906 770.1950 13.4640 793.9814 16.2150 799.3976 30.4656 846.7109 2.3217 863.1353 18.8849 892.1679 14.7564 918.6127 93.8129 949.0445 83.3166 964.4176 9.6687 976.5228 0.2233 991.6875 0.3612 991.9129 3.9912 1020.1452 68.2781 1032.7457 26.4809 1068.8402 2.9150 1076.3863 19.9704 1109.5990 97.7863 1131.1927 22.5050 1140.5790 5.6088 1177.0470 18.8496 1194.3606 20.3497 1211.3599 103.9303 1214.3471 344.5749 1255.4231 110.5724 1293.4672 208.1491 1303.9386 81.8726 1333.3642 5.7149 1344.9817 22.7191 1350.5729 32.1045 1414.2772 74.8134 1443.8097 27.2220 1487.4152 27.5849 1500.3838 11.4124 1513.7834 12.5971 1524.4797 64.4565 1533.2377 6.7834 1618.0427 17.6986 1627.7135 11.2242 1644.8949 144.7477 1654.4415 40.0276 1741.6910 212.5529 1882.5999 385.7375 3077.9049 4.1987 3147.7809 2.7271 3185.2463 6.8424 3193.7849 0.2662 3202.0216 9.2020 3212.2189 13.8321 3217.3782 1.6020 3219.9306 12.0651 3220.7391 0.0684 3231.2237 3.5566 3233.4422 2.5171 > 0.66609 GHz 0.17049 GHz 0.14679 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$