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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-238.397431
Energy at 298.15K 
HF Energy-237.894558
Nuclear repulsion energy76.773793
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)=FULL/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 3087 2997        
2 A1 1591 1545        
3 A1 1143 1109        
4 A1 521 506        
5 A2 1294 1256        
6 B1 3158 3066        
7 B1 1207 1171        
8 B2 1508 1464        
9 B2 1159 1125        

Unscaled Zero Point Vibrational Energy (zpe) 7334.1 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 7119.2 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 CCSD(T)=FULL/6-31G*
ABC
1.63987 0.34793 0.30439

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.504
H2 -0.912 0.000 1.111
H3 0.912 0.000 1.111
F4 0.000 1.110 -0.291
F5 0.000 -1.110 -0.291

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09541.09541.36491.3649
H21.09541.82322.00702.0070
H31.09541.82322.00702.0070
F41.36492.00702.00702.2191
F51.36492.00702.00702.2191

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 112.660 H2 C1 F4 108.836
H2 C1 F5 108.836 H3 C1 F4 108.836
H3 C1 F5 108.836 F4 C1 F5 108.766
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability