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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-238.554484
Energy at 298.15K-238.557338
HF Energy-237.997087
Nuclear repulsion energy77.108097
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/TZVP
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 3139 2975 44.67 104.90 0.10 0.18
2 A1 1580 1497 2.53 5.32 0.75 0.86
3 A1 1135 1076 110.54 4.62 0.21 0.34
4 A1 538 510 5.66 1.97 0.67 0.80
5 A2 1311 1243 0.00 10.37 0.75 0.86
6 B1 3225 3057 37.05 39.88 0.75 0.86
7 B1 1222 1158 22.55 1.92 0.75 0.86
8 B2 1520 1441 34.36 5.04 0.75 0.86
9 B2 1117 1059 257.52 3.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7392.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7007.7 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/TZVP
ABC
1.65253 0.35113 0.30721

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.504
H2 -0.910 0.000 1.100
H3 0.910 0.000 1.100
F4 0.000 1.104 -0.290
F5 0.000 -1.104 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08771.08771.36001.3600
H21.08771.81981.99471.9947
H31.08771.81981.99471.9947
F41.36001.99471.99472.2087
F51.36001.99471.99472.2087

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 113.558 H2 C1 F4 108.648
H2 C1 F5 108.648 H3 C1 F4 108.648
H3 C1 F5 108.648 F4 C1 F5 108.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability