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

using model chemistry: MP2=FULL/aug-cc-pCVTZ

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=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-238.857339
Energy at 298.15K 
HF Energy-237.999817
Nuclear repulsion energy77.301404
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=FULL/aug-cc-pCVTZ
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 3125 3125 36.99 112.05 0.06 0.12
2 A1 1568 1568 0.24 2.94 0.74 0.85
3 A1 1132 1132 97.77 6.82 0.12 0.21
4 A1 532 532 5.01 1.16 0.58 0.73
5 A2 1293 1293 0.00 3.85 0.75 0.86
6 B1 3210 3210 22.84 37.02 0.75 0.86
7 B1 1202 1202 16.02 0.57 0.75 0.86
8 B2 1479 1479 12.65 0.48 0.75 0.86
9 B2 1112 1112 253.28 2.73 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7327.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7327.4 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=FULL/aug-cc-pCVTZ
ABC
1.65496 0.35348 0.30902

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.504
H2 -0.908 0.000 1.098
H3 0.908 0.000 1.098
F4 0.000 1.101 -0.290
F5 0.000 -1.101 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08561.08561.35691.3569
H21.08561.81621.99091.9909
H31.08561.81621.99091.9909
F41.35691.99091.99092.2012
F51.35691.99091.99092.2012

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 113.550 H2 C1 F4 108.691
H2 C1 F5 108.691 H3 C1 F4 108.691
H3 C1 F5 108.691 F4 C1 F5 108.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability