NIST 07161213453D 1 1.00000 -1121.11861 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 40 0 0 0 0 0 0 0 0999 V2000 5.1963 0.7458 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 2.2140 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3373 2.9803 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 4.4425 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4618 5.2043 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 6.4935 0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4258 7.3051 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5640 4.7467 0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -0.0888 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 0.3281 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 -0.5681 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 -0.1843 -2.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -0.9052 -3.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -0.6515 -4.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 -1.2829 -6.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 -0.5242 -1.8981 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 0.2768 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6661 0.7026 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 2.7208 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 2.2548 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0116 2.4892 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8488 2.9405 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 4.5207 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5001 4.9747 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0728 8.2963 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0984 6.9020 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9588 7.3484 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 -1.1435 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 -0.0421 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 1.3676 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 0.3082 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 -1.6212 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -0.4986 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 0.8997 -2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 -1.9830 -3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 -0.5927 -4.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 0.4298 -4.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -1.0572 -4.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 -1.1060 -6.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -2.3675 -6.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 -0.8672 -6.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 4 5 1 0 9 10 1 0 5 6 1 0 10 11 1 0 6 7 1 0 11 12 1 0 5 8 2 0 12 13 1 0 1 2 1 0 13 14 1 0 2 3 1 0 14 15 1 0 3 4 1 0 12 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 4 24 1 0 7 25 1 0 7 26 1 0 7 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 13 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 15 41 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. > 2012-07-16 > R309952 > B3LYP/6-31G* > 1.9465 debye > -1121.11861381 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.4359 0.4652 15.1274 1.7275 23.9790 0.4135 38.0135 0.1407 53.1889 0.0462 79.8025 0.3197 83.3530 0.3010 98.5869 0.1599 109.6747 0.3568 116.4676 0.2178 119.3341 0.6669 128.8052 0.1248 151.8149 0.8093 160.2548 0.1665 178.4535 6.9174 213.7640 0.5020 221.4497 1.4300 249.9092 0.0788 273.4801 1.7277 299.7633 8.3554 329.0844 5.7607 335.4625 9.6348 373.9636 3.8182 401.7187 1.8797 450.0680 3.3193 474.3395 3.7352 540.4509 3.9989 581.3827 3.3865 702.2265 7.6734 712.1108 36.0631 738.4431 12.7179 750.4374 16.6969 764.9110 2.5039 785.5287 1.5610 834.3860 1.4356 870.2343 1.2200 895.7594 3.1984 904.9069 7.0556 909.4158 3.2549 935.6969 3.0901 983.0483 0.8694 1006.1380 0.5036 1015.6309 7.5971 1035.3990 3.9055 1047.5562 5.2140 1053.8991 4.1059 1067.5987 0.3496 1088.1342 5.1770 1090.9662 0.8982 1095.2224 2.5223 1126.9203 1.9736 1144.2124 4.4995 1152.3927 7.7818 1184.8809 0.9913 1189.1083 12.5889 1206.8982 179.3502 1220.0029 12.2725 1228.5256 156.5503 1255.8416 15.0876 1271.6414 1.5947 1284.7082 46.9180 1300.5963 15.1148 1306.7896 7.6470 1327.8295 10.6804 1335.5467 2.1447 1342.1792 0.7397 1346.7861 17.1736 1351.4870 0.1113 1355.6347 4.9646 1371.4026 61.8549 1384.9861 4.3811 1406.3028 3.9760 1413.4843 9.8254 1418.9824 16.8039 1423.9868 2.3890 1432.2020 20.2508 1442.5622 1.0946 1491.4491 8.1985 1493.3684 15.4789 1510.9925 1.3438 1512.8863 5.7316 1513.3321 1.4775 1515.2023 0.3899 1519.2634 1.7356 1520.3272 2.5365 1524.8021 1.4603 1525.4506 8.4376 1529.2375 6.9402 1536.2854 2.7308 1538.5541 5.7432 1540.7672 2.7169 1826.3983 185.6866 3014.1370 1.9534 3020.9369 16.2200 3022.6965 38.9705 3033.4082 14.1889 3037.6744 8.8367 3042.9816 5.9957 3044.2913 5.3367 3044.7468 10.2572 3047.1944 10.9437 3049.5573 46.8035 3054.4226 17.1959 3056.4562 72.9152 3065.0245 40.2399 3068.6859 3.8681 3072.3494 9.9986 3073.5703 34.0402 3082.3744 16.5966 3087.5761 12.0127 3098.6499 56.4313 3099.8421 34.7014 3107.4746 32.3626 3114.7382 71.6013 3117.4663 45.9053 3146.9539 23.2156 3179.4915 19.0683 > 0.77765 GHz 0.09857 GHz 0.09489 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$