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

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

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/6-31+G**
 hartrees
Energy at 0K-238.416843
Energy at 298.15K-238.419670
HF Energy-237.911945
Nuclear repulsion energy76.549102
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/6-31+G**
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 3187 2993 37.98 94.17 0.10 0.19
2 A1 1587 1490 2.32 6.07 0.74 0.85
3 A1 1118 1050 105.44 6.89 0.13 0.23
4 A1 516 485 6.05 1.65 0.67 0.80
5 A2 1299 1220 0.00 8.39 0.75 0.86
6 B1 3284 3085 28.02 43.48 0.75 0.86
7 B1 1199 1126 18.70 1.46 0.75 0.86
8 B2 1491 1400 29.21 3.81 0.75 0.86
9 B2 1103 1036 270.48 3.37 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7391.7 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6942.3 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/6-31+G**
ABC
1.63117 0.34563 0.30233

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.510
H2 -0.911 0.000 1.099
H3 0.911 0.000 1.099
F4 0.000 1.113 -0.292
F5 0.000 -1.113 -0.292

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08501.08501.37251.3725
H21.08501.82282.00162.0016
H31.08501.82282.00162.0016
F41.37252.00162.00162.2267
F51.37252.00162.00162.2267

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 114.281 H2 C1 F4 108.501
H2 C1 F5 108.501 H3 C1 F4 108.501
H3 C1 F5 108.501 F4 C1 F5 108.419
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability