return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)/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(T)/6-31G**
 hartrees
Energy at 0K-26.508659
Energy at 298.15K-26.510115
HF Energy-26.392869
Nuclear repulsion energy7.452890
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(T)/6-31G**
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' 2635 2499        
2 A2" 1193 1132        
3 E' 2774 2631        
3 E' 2773 2631        
4 E' 1256 1192        
4 E' 1256 1192        

Unscaled Zero Point Vibrational Energy (zpe) 5943.8 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 5637.7 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 CCSD(T)/6-31G**
ABC
7.90922 7.90922 3.95461

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 -0.594 0.000
H4 -1.028 -0.594 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.18741.18741.1874
H21.18742.05662.0566
H31.18742.05662.0566
H41.18742.05662.0566

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