NIST 08031215083D 1 1.00000 -1344.81921 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 22 0 0 0 0 0 0 0 0999 V2000 138.9173 29.6858 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 137.4495 29.2485 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 136.4962 30.3728 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 129.3538 30.8544 1.0666 Cl 0 0 0 0 0 0 0 0 0 0 0 0 130.6152 30.0508 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 130.6720 28.2721 0.4034 Cl 0 0 0 0 0 0 0 0 0 0 0 0 135.0248 29.9354 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 134.1036 31.0720 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 132.7216 30.6265 -0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 132.0055 30.6347 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 132.3770 31.0170 1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 139.5723 28.8627 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 139.2491 30.0250 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 139.0714 30.5136 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 137.1552 28.8848 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 137.3323 28.3962 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 136.7890 30.7366 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 136.6136 31.2254 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 130.3660 30.1766 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 134.7237 29.5881 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 134.8931 29.0928 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 134.3407 31.4278 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 134.1470 31.9082 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 7 1 0 4 5 1 0 5 6 1 0 5 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 5 19 1 0 7 20 1 0 7 21 1 0 8 22 1 0 8 23 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 > 37079-03-1 > B3LYP/6-31G* > 3.5173 debye > -1344.81920645 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.9318 0.2869 30.0442 0.2726 45.1783 0.3894 61.4010 0.3015 100.4007 0.3393 132.6443 0.3330 138.0708 0.0368 193.6567 0.7932 216.0763 0.0974 223.1426 1.9852 247.6998 0.0058 300.3908 5.2891 332.0996 6.7016 345.4070 2.2749 415.6251 7.1914 518.8760 3.3309 644.3065 69.6965 713.1564 38.7836 745.2419 3.7289 775.7613 8.5627 783.4208 15.7311 809.9632 58.2999 860.9274 2.5775 900.7879 7.7462 922.2655 2.1573 999.7220 25.8524 1009.3956 35.9518 1026.3809 1.8757 1059.1175 15.4298 1071.0454 1.7533 1145.9900 15.9511 1186.7697 320.3985 1214.8645 34.3243 1265.7289 4.3781 1266.9026 36.1334 1289.1745 1.8651 1325.2111 13.2488 1334.7202 126.9383 1346.5392 4.6712 1355.7540 6.4874 1372.1625 19.0501 1423.1094 0.3999 1437.8165 2.4837 1443.5004 1.2216 1514.6325 5.2341 1518.3208 0.6965 1521.8285 1.5044 1529.4741 6.3684 1533.7012 0.3981 1543.8191 5.2044 1852.4050 173.1881 3017.9839 11.2035 3031.8887 28.5342 3043.6082 31.0941 3044.5559 6.3970 3052.7465 24.7632 3067.9017 22.3526 3093.8360 25.2114 3097.8103 19.6225 3108.8744 67.6818 3115.2783 39.1262 3151.6820 20.0956 3186.3290 1.9067 > 1.88280 GHz 0.26621 GHz 0.25026 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$