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

using model chemistry: CCSD/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/6-31G(2df,p)
 hartrees
Energy at 0K-238.537178
Energy at 298.15K 
HF Energy-237.910866
Nuclear repulsion energy77.754389
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/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 3099 2930 41.15      
2 A1 1582 1496 2.61      
3 A1 1174 1110 93.46      
4 A1 544 514 4.88      
5 A2 1317 1245 0.00      
6 B1 3164 2991 52.46      
7 B1 1225 1158 20.97      
8 B2 1528 1445 34.25      
9 B2 1192 1127 192.59      

Unscaled Zero Point Vibrational Energy (zpe) 7411.9 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 7008.0 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/6-31G(2df,p)
ABC
1.67170 0.35812 0.31306

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.496
H2 -0.906 0.000 1.107
H3 0.906 0.000 1.107
F4 0.000 1.093 -0.288
F5 0.000 -1.093 -0.288

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09271.09271.34541.3454
H21.09271.81181.99061.9906
H31.09271.81181.99061.9906
F41.34541.99061.99062.1866
F51.34541.99061.99062.1866

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 111.992 H2 C1 F4 109.022
H2 C1 F5 109.022 H3 C1 F4 109.022
H3 C1 F5 109.022 F4 C1 F5 108.704
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability