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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-25.654364
Energy at 298.15K 
HF Energy-25.602032
Nuclear repulsion energy4.649741
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 CISD/3-21G
Rotational Constants (cm-1) from geometry optimized at CISD/3-21G
ABC
35.90503 7.16258 5.97137

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 1.081 -0.375
H3 0.000 -1.081 -0.375

Atom - Atom Distances (Å)
  B1 H2 H3
B11.20131.2013
H21.20132.1612
H31.20132.1612

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 128.178
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability