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

using model chemistry: CCSD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCSD/6-31G**
 hartrees
Energy at 0K-26.507099
Energy at 298.15K-26.508555
HF Energy-26.392868
Nuclear repulsion energy7.456866
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 CCSD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1' 2642 2464        
2 A2" 1195 1115        
3 E' 2780 2592        
3 E' 2779 2592        
4 E' 1260 1175        
4 E' 1260 1175        

Unscaled Zero Point Vibrational Energy (zpe) 5957.6 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5556.1 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 CCSD/6-31G**
ABC
7.91767 7.91767 3.95883

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.187 0.000
H3 1.028 -0.593 0.000
H4 -1.028 -0.593 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.18681.18681.1868
H21.18682.05552.0555
H31.18682.05552.0555
H41.18682.05552.0555

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