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: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-26.448653
Energy at 298.15K-26.450099
HF Energy-26.376365
Nuclear repulsion energy7.358632
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/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' 2544 2441 0.00      
2 A2" 1157 1110 97.98      
3 E' 2680 2571 128.29      
3 E' 2680 2571 128.29      
4 E' 1218 1169 17.64      
4 E' 1218 1169 17.64      

Unscaled Zero Point Vibrational Energy (zpe) 5748.4 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 5515.6 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/6-31G
ABC
7.70218 7.70218 3.85109

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.203 0.000
H3 1.042 -0.602 0.000
H4 -1.042 -0.602 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.20321.20321.2032
H21.20322.08412.0841
H31.20322.08412.0841
H41.20322.08412.0841

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