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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-51.521929
Energy at 298.15K-51.523204
HF Energy-51.126851
Nuclear repulsion energy32.780699
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/CEP-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 2787 2646 117.67      
2 A1 1157 1099 130.20      
3 A1 534 507 22.97      
4 B1 942 895 67.88      
5 B2 1427 1355 442.78      
6 B2 1104 1048 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 3975.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3774.3 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/CEP-31G*
ABC
2.42974 0.34116 0.29916

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.464
H2 0.000 0.000 1.656
F3 0.000 1.140 -0.221
F4 0.000 -1.140 -0.221

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.19241.33031.3303
H21.19242.19662.1966
F31.33032.19662.2807
F41.33032.19662.2807

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.991 H2 B1 F4 120.991
F3 B1 F4 118.019
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability