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

using model chemistry: CISD/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 CISD/cc-pCVTZ
 hartrees
Energy at 0K-238.622442
Energy at 298.15K 
HF Energy-237.996604
Nuclear repulsion energy78.156732
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 CISD/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 3185 3185 44.64      
2 A1 1619 1619 1.60      
3 A1 1198 1198 112.96      
4 A1 562 562 5.93      
5 A2 1348 1348 0.00      
6 B1 3257 3257 40.39      
7 B1 1251 1251 23.17      
8 B2 1545 1545 25.26      
9 B2 1202 1202 240.99      

Unscaled Zero Point Vibrational Energy (zpe) 7583.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7583.8 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 CISD/cc-pCVTZ
ABC
1.68805 0.36185 0.31621

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.496
H2 -0.900 0.000 1.095
H3 0.900 0.000 1.095
F4 0.000 1.088 -0.287
F5 0.000 -1.088 -0.287

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08091.08091.34031.3403
H21.08091.79931.97561.9756
H31.08091.79931.97561.9756
F41.34031.97561.97562.1755
F51.34031.97561.97562.1755

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 112.675 H2 C1 F4 108.895
H2 C1 F5 108.895 H3 C1 F4 108.895
H3 C1 F5 108.895 F4 C1 F5 108.502
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability