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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-224.704875
Energy at 298.15K 
HF Energy-224.272262
Nuclear repulsion energy61.074386
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
2.44910 0.33918 0.29792

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

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 1.644
F3 0.000 1.144 -0.220
F4 0.000 -1.144 -0.220

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.17961.33271.3327
H21.17962.18672.1867
F31.33272.18672.2874
F41.33272.18672.2874

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.888 H2 B1 F4 120.888
F3 B1 F4 118.224
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability