NIST 08031215053D 1 1.00000 -1379.31203 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 6.0599 1.8986 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 2.9585 -1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7437 0.8708 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 1.7980 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 4.2589 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 5.2043 -1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 4.5529 -0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0524 -0.2584 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4656 0.9966 0.0758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 0.6661 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -0.3668 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 0.5387 -0.9063 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 2.5955 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5053 5.0335 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1355 6.2317 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4339 5.0194 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5935 -1.0500 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 -1.2416 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 3 9 1 0 5 6 1 0 5 7 2 0 10 12 1 0 1 3 1 0 3 8 2 0 8 11 1 0 11 10 2 0 10 4 1 0 1 4 2 0 4 13 1 0 6 14 1 0 6 15 1 0 6 16 1 0 8 17 1 0 11 18 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. > 2012-08-03 > 30124-46-0 > B3LYP/6-31G* > 1.7594 debye > -1379.31202699 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.5165 1.5651 64.5233 2.8033 91.7623 0.3447 96.4670 1.9685 98.5569 0.2673 196.3416 0.5790 248.4816 1.7722 264.3034 3.1326 318.9940 0.0517 324.7774 0.2509 341.9664 0.5841 458.1312 4.6512 461.0540 6.7401 544.4063 11.7136 567.2981 7.9975 576.1026 8.0257 602.0823 17.8955 668.0023 7.5134 698.5475 3.3512 749.0055 2.6348 819.6253 28.4212 854.1417 15.5374 883.7151 29.1173 943.1085 51.3394 950.8483 6.2423 1030.4061 102.3850 1073.1204 70.9606 1075.7333 5.2598 1118.3882 55.2367 1170.0013 6.8839 1228.6571 533.5021 1257.7181 129.7975 1287.6144 2.9541 1333.1221 0.0207 1424.6270 61.0903 1437.2347 32.6918 1498.7613 14.8963 1502.4318 9.9119 1517.6402 119.5598 1625.7789 8.6033 1634.7568 27.1205 1864.0879 197.3034 3075.0090 0.6611 3138.1843 2.9264 3188.0029 6.0485 3222.2751 0.6804 3236.2982 1.0374 3259.0333 0.7478 > 0.91874 GHz 0.50138 GHz 0.33639 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$