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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-224.650062
Energy at 298.15K-224.651373
HF Energy-224.262079
Nuclear repulsion energy61.688844
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 CID/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 2825 2610 117.71      
2 A1 1206 1114 125.66      
3 A1 552 510 22.80      
4 B1 981 906 97.86      
5 B2 1503 1388 408.90      
6 B2 1163 1074 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 4115.0 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3801.1 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 CID/6-31G*
ABC
2.48300 0.34671 0.30423

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.458
H2 0.000 0.000 1.642
F3 0.000 1.131 -0.218
F4 0.000 -1.131 -0.218

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.18431.31801.3180
H21.18432.17762.1776
F31.31802.17762.2624
F41.31802.17762.2624

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.878 H2 B1 F4 120.878
F3 B1 F4 118.243
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability