NIST 08031215073D 1 1.00000 -1626.37210 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 70.0298 46.9822 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 68.6388 46.2782 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 68.7207 44.7396 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 68.0437 46.5206 -1.1987 F 0 0 0 0 0 0 0 0 0 0 0 0 67.8788 46.8010 0.9831 F 0 0 0 0 0 0 0 0 0 0 0 0 69.9480 48.5207 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 70.7901 46.4591 0.9827 F 0 0 0 0 0 0 0 0 0 0 0 0 70.6247 46.7402 -1.1990 F 0 0 0 0 0 0 0 0 0 0 0 0 67.4195 43.9754 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 68.9850 44.5019 1.5115 F 0 0 0 0 0 0 0 0 0 0 0 0 69.7222 44.2361 -0.5515 F 0 0 0 0 0 0 0 0 0 0 0 0 71.2491 49.2851 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 68.9463 49.0244 -0.5507 F 0 0 0 0 0 0 0 0 0 0 0 0 69.6840 48.7581 1.5120 F 0 0 0 0 0 0 0 0 0 0 0 0 66.3588 44.5597 0.4150 F 0 0 0 0 0 0 0 0 0 0 0 0 67.2455 43.9529 -1.4841 F 0 0 0 0 0 0 0 0 0 0 0 0 67.5149 42.7170 0.2860 F 0 0 0 0 0 0 0 0 0 0 0 0 72.3100 48.7005 0.4150 F 0 0 0 0 0 0 0 0 0 0 0 0 71.1539 50.5433 0.2868 F 0 0 0 0 0 0 0 0 0 0 0 0 71.4228 49.3080 -1.4837 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 9 1 0 3 10 1 0 3 11 1 0 6 12 1 0 6 13 1 0 6 14 1 0 9 15 1 0 9 16 1 0 9 17 1 0 12 18 1 0 12 19 1 0 12 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 > 355-42-0 > B3LYP/6-31G* > 0.0436 debye > -1626.37209508 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.5618 0.0000 41.0111 0.0000 49.2745 0.0027 54.9757 0.0480 64.4744 0.0192 90.6956 0.2080 143.5124 0.0654 171.0281 0.0231 199.2760 5.5177 200.1984 0.1350 218.7681 0.6779 231.5419 0.0947 251.1867 0.0955 252.8320 0.1519 286.5011 9.5029 290.6332 0.0327 310.6169 0.0497 313.7231 0.2233 344.5540 0.0059 361.0296 0.1369 369.4159 0.3751 371.6076 0.7267 377.8884 0.0243 433.1173 0.4904 494.4258 1.0867 518.3541 28.6789 528.2651 0.6508 548.9514 8.8035 560.2282 15.3328 595.1845 1.3988 604.5822 12.2400 613.2760 0.4784 653.5791 76.5418 710.7410 141.9758 710.8894 0.5451 749.8335 0.5600 797.6082 55.1316 985.2517 0.3166 1119.4234 86.7471 1151.6355 10.7347 1170.3779 210.6418 1198.8869 0.7609 1201.4756 57.8735 1221.3263 92.9493 1226.0340 84.9180 1231.6527 65.1047 1238.7480 261.8092 1265.5227 99.8200 1273.2077 735.6883 1283.0300 157.7673 1288.8393 94.1579 1329.9703 0.6083 1350.9097 192.3168 1391.6752 0.9869 > 0.81737 GHz 0.20148 GHz 0.19763 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$