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All results from a given calculation for CH2F2 (Methane, difluoro-)

using model chemistry: CCSD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/cc-pVTZ
 hartrees
Energy at 0K-238.678689
Energy at 298.15K 
HF Energy-237.995362
Nuclear repulsion energy77.593841
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 CCSD/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3100 2917 43.33      
2 A1 1573 1480 1.50      
3 A1 1161 1093 102.61      
4 A1 546 513 5.42      
5 A2 1309 1232 0.00      
6 B1 3171 2984 40.50      
7 B1 1216 1144 21.24      
8 B2 1501 1412 23.79      
9 B2 1166 1097 227.87      

Unscaled Zero Point Vibrational Energy (zpe) 7370.1 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 6936.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD/cc-pVTZ
ABC
1.66714 0.35631 0.31152

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.499
H2 -0.906 0.000 1.101
H3 0.906 0.000 1.101
F4 0.000 1.096 -0.289
F5 0.000 -1.096 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08791.08791.35001.3500
H21.08791.81201.98871.9887
H31.08791.81201.98871.9887
F41.35001.98871.98872.1924
F51.35001.98871.98872.1924

picture of Methane, difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.781 H2 C1 F4 108.850
H2 C1 F5 108.850 H3 C1 F4 108.850
H3 C1 F5 108.850 F4 C1 F5 108.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability