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

using model chemistry: CISD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-238.447803
Energy at 298.15K 
HF Energy-237.932832
Nuclear repulsion energy77.064100
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 CISD/daug-cc-pVDZ
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 3185 3185 39.16      
2 A1 1569 1569 0.71      
3 A1 1149 1149 108.18      
4 A1 535 535 5.75      
5 A2 1309 1309 0.00      
6 B1 3266 3266 27.72      
7 B1 1211 1211 18.94      
8 B2 1498 1498 16.75      
9 B2 1142 1142 260.01      

Unscaled Zero Point Vibrational Energy (zpe) 7431.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7431.8 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 CISD/daug-cc-pVDZ
ABC
1.63738 0.35211 0.30761

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.506
H2 -0.914 0.000 1.104
H3 0.914 0.000 1.104
F4 0.000 1.103 -0.291
F5 0.000 -1.103 -0.291

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09261.09261.36081.3608
H21.09261.82851.99991.9999
H31.09261.82851.99991.9999
F41.36081.99991.99992.2051
F51.36081.99991.99992.2051

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 113.602 H2 C1 F4 108.718
H2 C1 F5 108.718 H3 C1 F4 108.718
H3 C1 F5 108.718 F4 C1 F5 108.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability