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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-238.157610
Energy at 298.15K-238.160373
HF Energy-237.820224
Nuclear repulsion energy74.156528
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 MP2/6-31G
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 3155 3019 28.45 96.75 0.12 0.21
2 A1 1595 1526 2.41 9.88 0.75 0.86
3 A1 1039 994 79.27 7.03 0.17 0.29
4 A1 467 447 9.67 2.90 0.72 0.84
5 A2 1258 1204 0.00 16.27 0.75 0.86
6 B1 3253 3112 40.26 39.83 0.75 0.86
7 B1 1157 1107 18.45 4.22 0.75 0.86
8 B2 1487 1423 30.29 5.73 0.75 0.86
9 B2 1066 1020 161.98 5.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7238.7 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 6926.0 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 MP2/6-31G
ABC
1.56152 0.32086 0.28119

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.527
H2 -0.916 0.000 1.116
H3 0.916 0.000 1.116
F4 0.000 1.157 -0.300
F5 0.000 -1.157 -0.300

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08931.08931.42181.4218
H21.08931.83202.04522.0452
H31.08931.83202.04522.0452
F41.42182.04522.04522.3136
F51.42182.04522.04522.3136

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 114.467 H2 C1 F4 108.340
H2 C1 F5 108.340 H3 C1 F4 108.340
H3 C1 F5 108.340 F4 C1 F5 108.905
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability