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: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-26.487781
Energy at 298.15K-26.489229
HF Energy-26.389919
Nuclear repulsion energy7.402723
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 MP4=FULL/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' 2609 2509        
2 A2" 1170 1125        
3 E' 2750 2644        
3 E' 2750 2644        
4 E' 1230 1183        
4 E' 1230 1183        

Unscaled Zero Point Vibrational Energy (zpe) 5869.3 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 5643.9 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 MP4=FULL/6-31G*
ABC
7.80313 7.80313 3.90157

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 1.195 0.000
H3 1.035 -0.598 0.000
H4 -1.035 -0.598 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.19541.19541.1954
H21.19542.07062.0706
H31.19542.07062.0706
H41.19542.07062.0706

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