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

using model chemistry: CCSD/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-238.708407
Energy at 298.15K 
HF Energy-238.000028
Nuclear repulsion energy77.462294
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/aug-cc-pCVTZ
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 3100 37.93      
2 A1 1569 1569 0.52      
3 A1 1149 1149 101.10      
4 A1 540 540 5.52      
5 A2 1298 1298 0.00      
6 B1 3173 3173 27.37      
7 B1 1207 1207 17.88      
8 B2 1486 1486 16.58      
9 B2 1142 1142 245.29      

Unscaled Zero Point Vibrational Energy (zpe) 7332.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7332.4 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/aug-cc-pCVTZ
ABC
1.65352 0.35587 0.31083

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.503
H2 -0.909 0.000 1.101
H3 0.909 0.000 1.101
F4 0.000 1.097 -0.290
F5 0.000 -1.097 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08821.08821.35341.3534
H21.08821.81811.99111.9911
H31.08821.81811.99111.9911
F41.35341.99111.99112.1935
F51.35341.99111.99112.1935

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 113.307 H2 C1 F4 108.789
H2 C1 F5 108.789 H3 C1 F4 108.789
H3 C1 F5 108.789 F4 C1 F5 108.261
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability