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

using model chemistry: CCD/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 CCD/cc-pCVTZ
 hartrees
Energy at 0K-238.685135
Energy at 298.15K 
HF Energy-237.996168
Nuclear repulsion energy77.722011
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 CCD/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 3105 3105 43.17      
2 A1 1578 1578 1.52      
3 A1 1170 1170 104.34      
4 A1 549 549 5.61      
5 A2 1315 1315 0.00      
6 B1 3175 3175 39.54      
7 B1 1220 1220 21.61      
8 B2 1508 1508 24.31      
9 B2 1177 1177 225.08      

Unscaled Zero Point Vibrational Energy (zpe) 7399.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7399.4 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 CCD/cc-pCVTZ
ABC
1.67101 0.35767 0.31266

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.498
H2 -0.905 0.000 1.101
H3 0.905 0.000 1.101
F4 0.000 1.094 -0.288
F5 0.000 -1.094 -0.288

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08751.08751.34751.3475
H21.08751.81041.98671.9867
H31.08751.81041.98671.9867
F41.34751.98671.98672.1881
F51.34751.98671.98672.1881

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 112.682 H2 C1 F4 108.879
H2 C1 F5 108.879 H3 C1 F4 108.879
H3 C1 F5 108.879 F4 C1 F5 108.565
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability