return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for BH2 (boron dihydride)

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 2A1
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-25.830187
Energy at 298.15K-25.830058
HF Energy-25.759402
Nuclear repulsion energy4.715402
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 2666 2527 15.45      
2 A1 1062 1006 20.48      
3 B2 2831 2684 97.19      

Unscaled Zero Point Vibrational Energy (zpe) 3279.5 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3108.6 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
37.24602 7.35236 6.14027

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 0.147
H2 0.000 1.067 -0.368
H3 0.000 -1.067 -0.368

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18461.1846
H21.18462.1331
H31.18462.1331

picture of boron dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 128.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability