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

using model chemistry: CCSD(T)=FULL/daug-cc-pVDZ

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(T)=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-238.527278
Energy at 298.15K 
HF Energy-237.931335
Nuclear repulsion energy76.277076
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(T)=FULL/daug-cc-pVDZ
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 3085 3085        
2 A1 1516 1516        
3 A1 1094 1094        
4 A1 511 511        
5 A2 1260 1260        
6 B1 3167 3167        
7 B1 1168 1168        
8 B2 1443 1443        
9 B2 1080 1080        

Unscaled Zero Point Vibrational Energy (zpe) 7161.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7161.9 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(T)=FULL/daug-cc-pVDZ
ABC
1.60898 0.34434 0.30102

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.511
H2 -0.923 0.000 1.111
H3 0.923 0.000 1.111
F4 0.000 1.115 -0.294
F5 0.000 -1.115 -0.294

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10051.10051.37551.3755
H21.10051.84542.01722.0172
H31.10051.84542.01722.0172
F41.37552.01722.01722.2300
F51.37552.01722.01722.2300

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 113.952 H2 C1 F4 108.609
H2 C1 F5 108.609 H3 C1 F4 108.609
H3 C1 F5 108.609 F4 C1 F5 108.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability