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

using model chemistry: CCSD(T)/Def2TZVPP

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)/Def2TZVPP
 hartrees
Energy at 0K-238.710142
Energy at 298.15K 
HF Energy-238.008593
Nuclear repulsion energy77.301563
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)/Def2TZVPP
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 3085 3085        
2 A1 1557 1557        
3 A1 1138 1138        
4 A1 536 536        
5 A2 1294 1294        
6 B1 3157 3157        
7 B1 1205 1205        
8 B2 1487 1487        
9 B2 1133 1133        

Unscaled Zero Point Vibrational Energy (zpe) 7295.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7295.9 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)/Def2TZVPP
ABC
1.65217 0.35389 0.30926

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.503
H2 -0.909 0.000 1.103
H3 0.909 0.000 1.103
F4 0.000 1.100 -0.290
F5 0.000 -1.100 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08881.08881.35611.3561
H21.08881.81771.99391.9939
H31.08881.81771.99391.9939
F41.35611.99391.99392.1999
F51.35611.99391.99392.1999

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 113.178 H2 C1 F4 108.788
H2 C1 F5 108.788 H3 C1 F4 108.788
H3 C1 F5 108.788 F4 C1 F5 108.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability