NIST 08031214543D 1 1.00000 -1305.51060 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 17.0449 20.0968 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3529 20.7021 0.0725 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.9270 21.2665 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1470 18.7186 1.3737 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.0933 21.5856 1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4478 21.8622 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2685 23.0604 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2502 23.1272 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3491 24.2713 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2190 21.9428 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3540 19.7526 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8003 22.9089 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6806 23.2063 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8130 24.0640 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9439 25.1769 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6584 24.1631 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7695 24.3985 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9094 22.0516 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8184 21.8679 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6799 20.9987 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 8 10 1 0 1 11 1 0 7 12 1 0 8 13 1 0 8 14 1 0 9 15 1 0 9 16 1 0 9 17 1 0 10 18 1 0 10 19 1 0 10 20 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 > 62223-12-5 > B3LYP/6-31G* > 3.7517 debye > -1305.51059761 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.8651 0.0816 43.3154 0.9122 67.4854 0.1972 114.4658 0.0535 130.1875 0.6138 186.2258 3.0429 211.1641 1.4497 234.7745 0.0467 242.3905 0.1664 253.3492 0.5860 294.3331 5.3308 345.5539 1.3009 403.1676 8.1223 445.7329 0.6127 500.8211 1.1554 648.9236 74.6940 724.4019 25.5957 746.4636 22.9371 795.1006 1.6307 809.5056 48.6480 855.1711 15.7052 891.2546 38.2215 970.1941 14.3213 991.0612 12.5106 1016.6272 23.1896 1042.6499 14.8664 1146.0422 64.7888 1153.4842 71.4839 1197.9030 275.8396 1213.4781 5.5918 1267.1986 32.7667 1314.0339 6.1665 1333.0637 145.4497 1349.8349 17.9469 1399.2743 7.7747 1421.0461 1.6579 1439.4603 12.5306 1442.4277 1.7505 1507.2295 0.3896 1520.5450 4.1005 1529.0237 1.6278 1531.5161 10.9368 1539.0299 5.4214 1848.5303 191.4625 3046.0945 15.1803 3054.0575 23.3488 3061.6836 16.4683 3078.8679 5.9085 3098.6402 8.2111 3119.6673 31.3806 3131.0490 7.8380 3133.3708 56.6571 3146.3105 14.8298 3186.8507 2.1393 > 1.46909 GHz 0.51229 GHz 0.44898 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$