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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-224.696148
Energy at 298.15K-224.697455
HF Energy-224.262956
Nuclear repulsion energy61.425783
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 MP2=FULL/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 2829 2643 119.88      
2 A1 1183 1105 109.04      
3 A1 544 509 20.27      
4 B1 976 912 90.99      
5 B2 1487 1389 388.08      
6 B2 1166 1090 0.91      

Unscaled Zero Point Vibrational Energy (zpe) 4093.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3824.5 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 MP2=FULL/6-31G**
ABC
2.48718 0.34265 0.30116

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.637
F3 0.000 1.138 -0.218
F4 0.000 -1.138 -0.218

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.17891.32401.3240
H21.17892.17692.1769
F31.32402.17692.2758
F41.32402.17692.2758

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.748 H2 B1 F4 120.748
F3 B1 F4 118.504
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability