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

using model chemistry: MP2=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-238.373306
Energy at 298.15K-238.376146
HF Energy-237.894821
Nuclear repulsion energy76.830245
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/6-31G*
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 3148 2966 43.53 92.97 0.12 0.21
2 A1 1614 1521 4.79 8.50 0.74 0.85
3 A1 1149 1083 98.69 4.75 0.20 0.33
4 A1 523 493 5.29 1.72 0.72 0.84
5 A2 1309 1233 0.00 13.44 0.75 0.86
6 B1 3231 3044 58.29 42.34 0.75 0.86
7 B1 1219 1149 20.67 2.48 0.75 0.86
8 B2 1527 1439 46.11 5.45 0.75 0.86
9 B2 1161 1094 204.06 3.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7440.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7010.5 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=FULL/6-31G*
ABC
1.64742 0.34795 0.30454

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

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 1.107
H3 0.908 0.000 1.107
F4 0.000 1.110 -0.291
F5 0.000 -1.110 -0.291

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09071.09071.36441.3644
H21.09071.81692.00232.0023
H31.09071.81692.00232.0023
F41.36442.00232.00232.2193
F51.36442.00232.00232.2193

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 112.798 H2 C1 F4 108.784
H2 C1 F5 108.784 H3 C1 F4 108.784
H3 C1 F5 108.784 F4 C1 F5 108.840
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability