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

using model chemistry: CID/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 CID/daug-cc-pVDZ
 hartrees
Energy at 0K-238.444704
Energy at 298.15K 
HF Energy-237.932908
Nuclear repulsion energy77.127323
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 CID/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 3187 3187 39.04      
2 A1 1572 1572 0.72      
3 A1 1154 1154 109.02      
4 A1 538 538 5.86      
5 A2 1312 1312 0.00      
6 B1 3268 3268 27.56      
7 B1 1213 1213 19.20      
8 B2 1501 1501 17.30      
9 B2 1150 1150 258.56      

Unscaled Zero Point Vibrational Energy (zpe) 7447.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7447.0 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 CID/daug-cc-pVDZ
ABC
1.63981 0.35273 0.30814

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.505
H2 -0.914 0.000 1.104
H3 0.914 0.000 1.104
F4 0.000 1.102 -0.291
F5 0.000 -1.102 -0.291

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09251.09251.35941.3594
H21.09251.82751.99901.9990
H31.09251.82751.99901.9990
F41.35941.99901.99902.2032
F51.35941.99901.99902.2032

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 113.515 H2 C1 F4 108.737
H2 C1 F5 108.737 H3 C1 F4 108.737
H3 C1 F5 108.737 F4 C1 F5 108.256
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability