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

using model chemistry: CCSD(T)/aug-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)/aug-cc-pVDZ
 hartrees
Energy at 0K-238.515951
Energy at 298.15K 
HF Energy-237.929631
Nuclear repulsion energy76.140202
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)/aug-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 3084 2968        
2 A1 1509 1453        
3 A1 1089 1048        
4 A1 508 489        
5 A2 1251 1204        
6 B1 3168 3049        
7 B1 1163 1119        
8 B2 1436 1382        
9 B2 1073 1033        

Unscaled Zero Point Vibrational Energy (zpe) 7140.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 6872.8 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)/aug-cc-pVDZ
ABC
1.59672 0.34388 0.30033

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.514
H2 -0.925 0.000 1.113
H3 0.925 0.000 1.113
F4 0.000 1.116 -0.295
F5 0.000 -1.116 -0.295

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10191.10191.37851.3785
H21.10191.84972.02092.0209
H31.10191.84972.02092.0209
F41.37852.02092.02092.2314
F51.37852.02092.02092.2314

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 114.144 H2 C1 F4 108.617
H2 C1 F5 108.617 H3 C1 F4 108.617
H3 C1 F5 108.617 F4 C1 F5 108.070
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability