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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-224.686706
Energy at 298.15K 
HF Energy-224.263206
Nuclear repulsion energy61.597302
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
2.49206 0.34496 0.30302

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.455
H2 0.000 0.000 1.635
F3 0.000 1.134 -0.217
F4 0.000 -1.134 -0.217

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.17991.31831.3183
H21.17992.17172.1717
F31.31832.17172.2681
F41.31832.17172.2681

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.658 H2 B1 F4 120.658
F3 B1 F4 118.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability