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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-224.690094
Energy at 298.15K-224.691386
HF Energy-224.261552
Nuclear repulsion energy61.339192
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/6-31G*
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 2769 2637 110.36      
2 A1 1178 1122 110.63      
3 A1 542 516 20.73      
4 B1 956 911 83.31      
5 B2 1472 1402 375.18      
6 B2 1139 1084 0.56      

Unscaled Zero Point Vibrational Energy (zpe) 4027.9 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3835.8 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/6-31G*
ABC
2.45655 0.34273 0.30076

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.461
H2 0.000 0.000 1.650
F3 0.000 1.138 -0.220
F4 0.000 -1.138 -0.220

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.18941.32571.3257
H21.18942.18872.1887
F31.32572.18872.2755
F41.32572.18872.2755

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.879 H2 B1 F4 120.879
F3 B1 F4 118.243
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability