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

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-238.755453
Energy at 298.15K-238.758298
HF Energy-238.015728
Nuclear repulsion energy77.346324
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/aug-cc-pVQZ
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 3123 2966 37.30 110.98 0.06 0.12
2 A1 1563 1485 0.26 2.89 0.74 0.85
3 A1 1133 1076 98.35 6.99 0.11 0.20
4 A1 533 506 4.99 1.14 0.57 0.73
5 A2 1294 1229 0.00 3.85 0.75 0.86
6 B1 3208 3047 23.22 36.53 0.75 0.86
7 B1 1204 1144 16.27 0.56 0.75 0.86
8 B2 1477 1403 12.67 0.54 0.75 0.86
9 B2 1112 1056 254.51 2.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7323.8 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 6955.5 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/aug-cc-pVQZ
ABC
1.65701 0.35389 0.30940

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.503
H2 -0.908 0.000 1.098
H3 0.908 0.000 1.098
F4 0.000 1.100 -0.290
F5 0.000 -1.100 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08561.08561.35591.3559
H21.08561.81621.99011.9901
H31.08561.81621.99011.9901
F41.35591.99011.99012.1999
F51.35591.99011.99012.1999

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 113.534 H2 C1 F4 108.691
H2 C1 F5 108.691 H3 C1 F4 108.691
H3 C1 F5 108.691 F4 C1 F5 108.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability