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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-4.459462
Energy at 298.15K-4.460906
HF Energy-4.392344
Nuclear repulsion energy4.722151
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/CEP-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' 2589 2458 0.00      
2 A2" 1171 1112 62.17      
3 E' 2742 2604 208.90      
3 E' 2742 2604 208.90      
4 E' 1209 1148 19.74      
4 E' 1209 1148 19.74      

Unscaled Zero Point Vibrational Energy (zpe) 5831.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5536.3 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/CEP-31G*
ABC
7.70960 7.70960 3.85480

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.203 0.000
H3 1.042 -0.601 0.000
H4 -1.042 -0.601 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.20271.20271.2027
H21.20272.08312.0831
H31.20272.08312.0831
H41.20272.08312.0831

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