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

using model chemistry: CISD/aug-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/aug-cc-pCVTZ
 hartrees
Energy at 0K-238.638199
Energy at 298.15K 
HF Energy-238.000726
Nuclear repulsion energy78.043792
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/aug-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 3187 3187 39.70      
2 A1 1615 1615 0.62      
3 A1 1189 1189 111.18      
4 A1 558 558 6.07      
5 A2 1338 1338 0.00      
6 B1 3261 3261 28.36      
7 B1 1242 1242 19.94      
8 B2 1532 1532 19.03      
9 B2 1184 1184 257.14      

Unscaled Zero Point Vibrational Energy (zpe) 7553.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7553.2 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/aug-cc-pCVTZ
ABC
1.67686 0.36141 0.31559

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.499
H2 -0.902 0.000 1.095
H3 0.902 0.000 1.095
F4 0.000 1.088 -0.288
F5 0.000 -1.088 -0.288

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08121.08121.34311.3431
H21.08121.80411.97761.9776
H31.08121.80411.97761.9776
F41.34311.97761.97762.1766
F51.34311.97761.97762.1766

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 113.093 H2 C1 F4 108.848
H2 C1 F5 108.848 H3 C1 F4 108.848
H3 C1 F5 108.848 F4 C1 F5 108.249
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability