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

using model chemistry: CCSD(T)/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)/daug-cc-pVDZ
 hartrees
Energy at 0K-238.519581
Energy at 298.15K 
HF Energy-237.931151
Nuclear repulsion energy76.208091
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)/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 3080 3080        
2 A1 1513 1513        
3 A1 1090 1090        
4 A1 510 510        
5 A2 1256 1256        
6 B1 3163 3163        
7 B1 1166 1166        
8 B2 1440 1440        
9 B2 1077 1077        

Unscaled Zero Point Vibrational Energy (zpe) 7147.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7147.1 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)/daug-cc-pVDZ
ABC
1.60551 0.34377 0.30051

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.512
H2 -0.924 0.000 1.112
H3 0.924 0.000 1.112
F4 0.000 1.116 -0.294
F5 0.000 -1.116 -0.294

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10141.10141.37681.3768
H21.10141.84742.01892.0189
H31.10141.84742.01892.0189
F41.37682.01892.01892.2319
F51.37682.01892.01892.2319

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 114.004 H2 C1 F4 108.602
H2 C1 F5 108.602 H3 C1 F4 108.602
H3 C1 F5 108.602 F4 C1 F5 108.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability