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

using model chemistry: MP2/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 MP2/daug-cc-pVDZ
 hartrees
Energy at 0K-238.488211
Energy at 298.15K-238.491028
HF Energy-237.931450
Nuclear repulsion energy76.289339
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 MP2/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 3128 3128 37.72 113.82 0.06 0.12
2 A1 1528 1528 0.40 3.06 0.74 0.85
3 A1 1096 1096 96.81 7.71 0.10 0.19
4 A1 512 512 4.82 1.28 0.56 0.72
5 A2 1268 1268 0.00 4.06 0.75 0.86
6 B1 3221 3221 23.65 37.83 0.75 0.86
7 B1 1177 1177 15.69 0.63 0.75 0.86
8 B2 1451 1451 11.55 0.65 0.75 0.86
9 B2 1075 1075 258.58 2.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7227.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7227.0 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 MP2/daug-cc-pVDZ
ABC
1.61372 0.34405 0.30091

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.511
H2 -0.921 0.000 1.108
H3 0.921 0.000 1.108
F4 0.000 1.116 -0.294
F5 0.000 -1.116 -0.294

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09741.09741.37561.3756
H21.09741.84252.01412.0141
H31.09741.84252.01412.0141
F41.37562.01412.01412.2311
F51.37562.01412.01412.2311

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 114.174 H2 C1 F4 108.538
H2 C1 F5 108.538 H3 C1 F4 108.538
H3 C1 F5 108.538 F4 C1 F5 108.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability