NIST 08011416543D 1 1.00000 -2381.28801 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 48 0 0 0 0 0 0 0 0999 V2000 -2.6796 -2.6734 6.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 -3.0764 5.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 -3.8633 6.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 -1.8915 4.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 -3.4514 7.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 -2.2946 3.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 -4.6231 8.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -1.1040 3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2870 -4.1997 9.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 -5.7844 8.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -1.5189 2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 1.2947 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9551 -0.0700 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 1.9713 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9846 2.1127 -2.4750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 -0.7250 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3085 -0.9924 -1.7841 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 -0.3525 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 -0.8123 0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 0.8010 1.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 1.3310 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4578 3.6679 -1.2993 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -0.0240 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3908 -5.5323 11.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0299 -5.2175 9.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 -1.9329 6.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 -2.1637 5.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 -3.8172 4.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 -3.5850 5.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -4.6047 6.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 -4.3768 7.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -1.1501 5.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 -1.3837 4.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 -2.7232 8.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 -2.9447 7.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 -3.0364 3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -2.8014 4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.3603 3.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -0.5956 2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 -2.2540 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 -2.0172 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1357 -1.7774 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 1.8831 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0134 -6.2469 11.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 -5.9764 11.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2908 -4.6255 11.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0276 -4.7882 9.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0934 -6.1110 9.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 1 0 4 6 1 0 5 7 1 0 6 8 1 0 7 9 1 0 7 10 2 0 8 11 1 0 9 25 1 0 11 18 1 0 12 15 1 0 13 17 1 0 14 22 1 0 18 19 1 0 18 20 2 0 19 23 1 0 24 25 1 0 12 13 1 0 13 16 2 0 16 23 1 0 23 21 2 0 21 14 1 0 12 14 2 0 1 26 1 0 1 27 1 0 2 28 1 0 2 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 5 34 1 0 5 35 1 0 6 36 1 0 6 37 1 0 8 38 1 0 8 39 1 0 11 40 1 0 11 41 1 0 16 42 1 0 21 43 1 0 24 44 1 0 24 45 1 0 24 46 1 0 25 47 1 0 25 48 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. > 2014-08-01 > U355219 > B3LYP/6-31G* > 4.1984 debye > -2381.28800802 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.0769 0.0202 14.1737 0.4023 16.6258 0.2209 20.4331 2.6803 24.6117 0.0560 45.9884 0.2169 47.1692 0.1518 61.4602 0.1067 71.6765 0.2588 77.9321 1.2310 86.4273 0.1411 95.1894 1.1200 104.6768 0.2254 107.3727 0.0309 121.0202 1.1182 134.1698 0.8997 161.9248 2.1371 162.6337 0.2938 168.2371 0.5071 191.4436 0.7422 201.4875 0.0148 207.1875 0.0384 212.6484 0.0603 221.8876 2.4349 249.7653 3.8970 252.4389 0.2546 295.4697 13.2370 329.9450 2.0534 346.5728 2.9094 348.2139 1.7035 363.5561 8.6172 390.2846 4.7881 439.8601 4.0114 454.4764 12.3123 464.8357 1.1930 509.1943 7.5512 530.3678 0.2313 532.4545 2.3177 539.7700 5.1812 560.3076 2.7417 587.3942 4.2726 610.0873 0.1791 670.0832 5.7543 687.1742 0.9741 698.9747 6.4653 740.0837 10.0834 740.3732 7.7866 741.9160 0.2241 761.9304 4.3698 806.9634 0.2021 810.5269 2.0115 814.4592 76.0648 872.7238 6.4983 876.7321 17.1754 877.1517 8.2198 897.6227 14.2135 903.9988 20.8158 930.7657 2.9974 949.2296 0.0072 971.7377 24.5882 1007.6017 7.4263 1019.9838 0.6226 1030.8712 1.3853 1043.5224 6.8763 1050.4479 10.6805 1062.6977 23.2213 1066.9937 30.1828 1072.5214 0.2930 1083.8347 4.0497 1121.6265 11.9014 1131.9796 15.8112 1143.2577 0.2632 1153.8919 274.5657 1155.0245 579.8537 1163.5863 62.6013 1197.1272 210.0428 1214.2657 110.4899 1221.7323 10.2394 1243.1244 0.0191 1250.6968 126.5934 1260.6588 230.3190 1282.5720 1.1219 1294.5502 0.6128 1317.6544 35.4440 1319.7093 0.2604 1335.2864 158.0899 1341.2452 0.9106 1342.1711 0.0741 1344.5723 38.0692 1355.1264 0.7226 1355.8979 0.0953 1375.9941 0.5279 1405.9889 76.3809 1419.8782 23.0041 1428.6373 30.1281 1429.3146 18.0970 1430.9423 1.1227 1434.0496 32.2051 1445.2709 9.5788 1464.9573 236.7561 1488.3856 11.4491 1492.0202 11.5901 1514.4345 0.6097 1516.4484 1.3791 1516.5824 6.3696 1518.1924 0.0597 1519.7315 5.8207 1525.4416 4.5164 1536.2054 0.0725 1537.3703 6.2601 1544.7275 5.4763 1600.2871 79.0768 1631.8169 100.7096 1819.3692 173.0022 1839.2479 171.2650 3012.1623 5.6279 3015.7323 0.0570 3016.4610 0.0270 3027.2843 85.0216 3035.6437 0.2037 3039.0804 5.0029 3043.8410 4.9335 3045.0038 5.1933 3052.2123 0.1845 3055.7057 31.9242 3057.0534 45.6332 3059.7559 17.1960 3069.2587 32.2853 3072.6613 3.8603 3075.8177 28.9112 3091.5506 27.6218 3098.6727 35.6584 3100.5959 87.5316 3125.4647 24.5632 3136.2535 9.5890 3155.8502 31.0160 3245.8000 0.6438 3303.5908 18.6525 > 0.66096 GHz 0.02475 GHz 0.02395 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$