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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-224.954349
Energy at 298.15K-224.955650
HF Energy-224.353697
Nuclear repulsion energy61.721183
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/cc-pVTZ
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 2762 2623 106.04      
2 A1 1182 1122 114.62      
3 A1 543 516 21.53      
4 B1 951 903 78.30      
5 B2 1448 1375 389.62      
6 B2 1126 1069 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 4005.5 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3803.2 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/cc-pVTZ
ABC
2.49069 0.34685 0.30445

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

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 1.640
F3 0.000 1.131 -0.218
F4 0.000 -1.131 -0.218

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.18221.31731.3173
H21.18222.17482.1748
F31.31732.17482.2619
F41.31732.17482.2619

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.847 H2 B1 F4 120.847
F3 B1 F4 118.306
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability