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

using model chemistry: MP2=FULL/Sadlej_pVTZ

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/Sadlej_pVTZ
 hartrees
Energy at 0K-238.552541
Energy at 298.15K 
HF Energy-237.977708
Nuclear repulsion energy76.870486
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/Sadlej_pVTZ
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 3102 3102 37.23 119.06 0.06 0.12
2 A1 1526 1526 0.53 3.38 0.73 0.84
3 A1 1116 1116 98.86 7.11 0.11 0.20
4 A1 528 528 4.96 1.19 0.57 0.72
5 A2 1272 1272 0.00 4.55 0.75 0.86
6 B1 3195 3195 23.11 40.78 0.75 0.86
7 B1 1179 1179 17.08 0.64 0.75 0.86
8 B2 1445 1445 13.60 0.73 0.75 0.86
9 B2 1098 1098 256.27 2.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7229.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7229.8 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/Sadlej_pVTZ
ABC
1.62389 0.35093 0.30650

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.508
H2 -0.921 0.000 1.109
H3 0.921 0.000 1.109
F4 0.000 1.104 -0.292
F5 0.000 -1.104 -0.292

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09991.09991.36361.3636
H21.09991.84162.00792.0079
H31.09991.84162.00792.0079
F41.36362.00792.00792.2084
F51.36362.00792.00792.2084

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 113.691 H2 C1 F4 108.716
H2 C1 F5 108.716 H3 C1 F4 108.716
H3 C1 F5 108.716 F4 C1 F5 108.150
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability