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

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-238.391344
Energy at 298.15K 
HF Energy-237.898784
Nuclear repulsion energy77.049354
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 CCD/6-31G**
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 3151 2954 46.25      
2 A1 1615 1514 6.28      
3 A1 1165 1093 101.45      
4 A1 531 498 5.94      
5 A2 1315 1233 0.00      
6 B1 3226 3025 62.55      
7 B1 1223 1147 24.09      
8 B2 1535 1440 51.13      
9 B2 1190 1116 195.34      

Unscaled Zero Point Vibrational Energy (zpe) 7475.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 7009.3 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 CCD/6-31G**
ABC
1.65309 0.35033 0.30641

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.502
H2 -0.905 0.000 1.107
H3 0.905 0.000 1.107
F4 0.000 1.106 -0.290
F5 0.000 -1.106 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08871.08871.36031.3603
H21.08871.80961.99871.9987
H31.08871.80961.99871.9987
F41.36031.99871.99872.2118
F51.36031.99871.99872.2118

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 112.423 H2 C1 F4 108.896
H2 C1 F5 108.896 H3 C1 F4 108.896
H3 C1 F5 108.896 F4 C1 F5 108.772
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability