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All results from a given calculation for CF2ClCF2Cl (1,2-Dichloro-1,1,2,2-tetrafluoroethane)

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-1394.069219
Energy at 298.15K-1394.071460
HF Energy-1392.469689
Nuclear repulsion energy616.135460
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/6-31G(2df,p) An error occurred on the server when processing the URL. Please contact the system administrator.

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