Propane, 1,1,1,2,2,3-hexachloro-3,3-difluoro- NIST 11121313213D 1 1.00000 -3075.11012 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 10 0 0 0 0 0 0 0 0999 V2000 20.9522 39.6079 -0.4844 F 0 0 0 0 0 0 0 0 0 0 0 0 20.2312 38.5632 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3707 37.2210 0.2565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.6696 38.9115 1.1183 F 0 0 0 0 0 0 0 0 0 0 0 0 19.1043 38.2857 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1930 39.8386 -1.2451 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.9323 37.9710 -2.6938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.0545 37.1150 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2334 37.3578 0.7214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.8076 37.1154 -2.1557 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.8296 35.4974 -0.8539 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 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. > 2013-11-12 > 661-96-1 > Propane, 1,1,1,2,2,3-hexachloro-3,3-difluoro- 1,1,1,2,2,3-Hexachloro-3,3-difluoropropane 1,1-Difluorohexachloropropane > B3LYP/6-31G* > 0.2652 debye > -3075.11012228 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.6735 0.0055 100.3828 0.0250 148.0662 0.1955 165.9205 0.0027 189.6496 0.1197 202.9222 0.2892 222.9013 0.0317 228.4104 0.0422 253.8591 0.3215 277.9699 0.3634 301.7839 0.3880 308.3694 0.3511 338.2600 0.2526 358.8161 1.0511 409.8977 0.4650 434.4325 0.2003 441.3296 1.9446 610.2757 34.8759 719.6682 71.1463 730.5019 186.7020 762.8536 183.8367 812.0498 9.4578 880.2829 14.2972 968.2758 14.3131 1018.3508 154.0250 1166.3662 154.3958 1215.0362 131.3475 > 0.63512 GHz 0.47605 GHz 0.44061 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$