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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-224.826432
Energy at 298.15K-224.827735
Nuclear repulsion energy61.684691
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 QCISD/6-311G**
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 2740 2614 113.04      
2 A1 1165 1111 125.57      
3 A1 549 523 23.41      
4 B1 965 921 86.52      
5 B2 1433 1367 405.43      
6 B2 1117 1065 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 3983.7 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3800.8 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 QCISD/6-311G**
ABC
2.48722 0.34646 0.30410

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.457
H2 0.000 0.000 1.643
F3 0.000 1.132 -0.218
F4 0.000 -1.132 -0.218

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.18551.31781.3178
H21.18552.17792.1779
F31.31782.17792.2632
F41.31782.17792.2632

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.828 H2 B1 F4 120.828
F3 B1 F4 118.344
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability