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All results from a given calculation for BH3 (boron trihydride)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-26.487234
Energy at 298.15K 
HF Energy-26.393524
Nuclear repulsion energy7.468403
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
7.93369 7.93369 3.96684

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.186 0.000
H3 1.027 -0.593 0.000
H4 -1.027 -0.593 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.18561.18561.1856
H21.18562.05342.0534
H31.18562.05342.0534
H41.18562.05342.0534

picture of boron trihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 120.000 H2 B1 H4 120.000
H3 B1 H4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability