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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-224.678493
Energy at 298.15K-224.679797
HF Energy-224.261907
Nuclear repulsion energy61.556469
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 MP3/6-31G*
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 2798 2626 110.36      
2 A1 1197 1124 121.53      
3 A1 548 515 22.10      
4 B1 971 911 90.57      
5 B2 1492 1401 399.20      
6 B2 1151 1080 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 4078.7 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3828.3 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 MP3/6-31G*
ABC
2.47210 0.34524 0.30293

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.459
H2 0.000 0.000 1.646
F3 0.000 1.134 -0.219
F4 0.000 -1.134 -0.219

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.18721.32081.3208
H21.18722.18252.1825
F31.32082.18252.2672
F41.32082.18252.2672

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 118.244
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability