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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-238.769333
Energy at 298.15K 
HF Energy-237.991008
Nuclear repulsion energy77.473508
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 QCISD(T)=FULL/6-311+G(3df,2p)
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 3091 3091        
2 A1 1557 1557        
3 A1 1137 1137        
4 A1 535 535        
5 A2 1297 1297        
6 B1 3164 3164        
7 B1 1207 1207        
8 B2 1477 1477        
9 B2 1123 1123        

Unscaled Zero Point Vibrational Energy (zpe) 7293.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7293.5 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 QCISD(T)=FULL/6-311+G(3df,2p)
ABC
1.65928 0.35538 0.31068

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.501
H2 -0.910 0.000 1.100
H3 0.910 0.000 1.100
F4 0.000 1.098 -0.289
F5 0.000 -1.098 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08891.08891.35281.3528
H21.08891.81921.99061.9906
H31.08891.81921.99061.9906
F41.35281.99061.99062.1950
F51.35281.99061.99062.1950

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 113.303 H2 C1 F4 108.746
H2 C1 F5 108.746 H3 C1 F4 108.746
H3 C1 F5 108.746 F4 C1 F5 108.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability