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

using model chemistry: CCSD(T)/6-31G(2df,p)

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)/6-31G(2df,p)
 hartrees
Energy at 0K-238.552936
Energy at 298.15K 
HF Energy-237.910547
Nuclear repulsion energy77.554427
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)/6-31G(2df,p)
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 3076 3076        
2 A1 1569 1569        
3 A1 1157 1157        
4 A1 536 536        
5 A2 1304 1304        
6 B1 3142 3142        
7 B1 1213 1213        
8 B2 1514 1514        
9 B2 1173 1173        

Unscaled Zero Point Vibrational Energy (zpe) 7341.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7341.7 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)/6-31G(2df,p)
ABC
1.66515 0.35600 0.31128

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.497
H2 -0.908 0.000 1.109
H3 0.908 0.000 1.109
F4 0.000 1.097 -0.289
F5 0.000 -1.097 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09451.09451.34911.3491
H21.09451.81541.99481.9948
H31.09451.81541.99481.9948
F41.34911.99481.99482.1932
F51.34911.99481.99482.1932

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 112.065 H2 C1 F4 108.993
H2 C1 F5 108.993 H3 C1 F4 108.993
H3 C1 F5 108.993 F4 C1 F5 108.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability