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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-224.687571
Energy at 298.15K-224.688867
HF Energy-224.261677
Nuclear repulsion energy61.412520
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 CCSD/6-31G*
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 2772 2617        
2 A1 1185 1119        
3 A1 544 514        
4 B1 961 907        
5 B2 1480 1397        
6 B2 1141 1078        

Unscaled Zero Point Vibrational Energy (zpe) 4041.1 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3816.0 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 CCSD/6-31G*
ABC
2.46234 0.34348 0.30144

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.460
H2 0.000 0.000 1.649
F3 0.000 1.137 -0.219
F4 0.000 -1.137 -0.219

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.18921.32401.3240
H21.18922.18702.1870
F31.32402.18702.2730
F41.32402.18702.2730

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.866 H2 B1 F4 120.866
F3 B1 F4 118.268
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability