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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-26.426796
Energy at 298.15K-26.428232
HF Energy-26.376028
Nuclear repulsion energy7.364296
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/SDD
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' 2536 2448 0.00      
2 A2" 1167 1127 59.68      
3 E' 2700 2606 180.06      
3 E' 2700 2606 180.06      
4 E' 1171 1130 13.00      
4 E' 1171 1130 13.00      

Unscaled Zero Point Vibrational Energy (zpe) 5722.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5523.8 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/SDD
ABC
7.71404 7.71404 3.85702

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.202 0.000
H3 1.041 -0.601 0.000
H4 -1.041 -0.601 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.20231.20231.2023
H21.20232.08252.0825
H31.20232.08252.0825
H41.20232.08252.0825

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability