return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-224.851522
Energy at 298.15K-224.852818
HF Energy-224.355690
Nuclear repulsion energy61.569469
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/TZVP
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 2780 2636 103.48      
2 A1 1180 1119 129.34      
3 A1 537 509 24.30      
4 B1 954 905 85.36      
5 B2 1441 1366 450.50      
6 B2 1126 1068 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 4009.7 cm-1
Scaled (by 0.9479) 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 MP2/TZVP
ABC
2.48285 0.34496 0.30288

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.458
H2 0.000 0.000 1.641
F3 0.000 1.134 -0.218
F4 0.000 -1.134 -0.218

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.18261.32071.3207
H21.18262.17802.1780
F31.32072.17802.2682
F41.32072.17802.2682

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 120.831 H2 B1 F4 120.831
F3 B1 F4 118.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability