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All results from a given calculation for BH2 (boron dihydride)

using model chemistry: wB97X-D/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-25.771776
Energy at 298.15K-25.771636
HF Energy-25.771776
Nuclear repulsion energy4.663346
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 wB97X-D/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 2578 2444 6.99      
2 A1 1002 950 12.87      
3 B2 2737 2594 100.89      

Unscaled Zero Point Vibrational Energy (zpe) 3158.9 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 2994.0 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 wB97X-D/3-21G*
ABC
36.32807 7.19586 6.00616

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.151
H2 0.000 1.076 -0.377
H3 0.000 -1.076 -0.377

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19841.1984
H21.19842.1524
H31.19842.1524

picture of boron dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 127.787
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability