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

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-26.519264
Energy at 298.15K-26.520719
HF Energy-26.399281
Nuclear repulsion energy7.445616
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 CCD/TZVP
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' 2607 2472 0.00      
2 A2" 1185 1123 102.57      
3 E' 2745 2602 131.27      
3 E' 2745 2602 131.27      
4 E' 1246 1182 21.23      
4 E' 1246 1182 21.23      

Unscaled Zero Point Vibrational Energy (zpe) 5886.8 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5580.7 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 CCD/TZVP
ABC
7.88535 7.88535 3.94267

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.189 0.000
H3 1.030 -0.595 0.000
H4 -1.030 -0.595 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.18921.18921.1892
H21.18922.05972.0597
H31.18922.05972.0597
H41.18922.05972.0597

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