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

using model chemistry: CCD/3-21G

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/3-21G
 hartrees
Energy at 0K-26.308979
Energy at 298.15K-26.310426
HF Energy-26.236975
Nuclear repulsion energy7.361561
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/3-21G
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' 2562 2491 0.00      
2 A2" 1155 1123 98.81      
3 E' 2698 2624 96.61      
3 E' 2698 2624 96.61      
4 E' 1221 1187 16.40      
4 E' 1221 1187 16.40      

Unscaled Zero Point Vibrational Energy (zpe) 5777.6 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 5617.6 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/3-21G
ABC
7.70831 7.70831 3.85416

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

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 -0.601 0.000
H4 -1.042 -0.601 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.20281.20281.2028
H21.20282.08322.0832
H31.20282.08322.0832
H41.20282.08322.0832

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability