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All results from a given calculation for BH2 (boron dihydride)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-25.818800
Energy at 298.15K-25.818676
HF Energy-25.751796
Nuclear repulsion energy4.723371
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 MP2/6-31G**
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 2705 2533 11.01      
2 A1 1095 1026 18.90      
3 B2 2864 2682 110.85      

Unscaled Zero Point Vibrational Energy (zpe) 3331.9 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3120.3 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 MP2/6-31G**
ABC
36.20119 7.42974 6.16456

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 1.061 -0.373
H3 0.000 -1.061 -0.373

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18281.1828
H21.18282.1219
H31.18282.1219

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 127.536
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability