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

using model chemistry: wB97X-D/6-311G**

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/6-311G**
 hartrees
Energy at 0K-25.927200
Energy at 298.15K-25.927061
HF Energy-25.927200
Nuclear repulsion energy4.683302
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/6-311G**
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 2549 2438 9.68      
2 A1 995 951 10.85      
3 B2 2710 2592 112.70      

Unscaled Zero Point Vibrational Energy (zpe) 3126.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2990.6 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 wB97X-D/6-311G**
ABC
37.19398 7.23392 6.05607

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 1.072 -0.374
H3 0.000 -1.072 -0.374

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19301.1930
H21.19302.1435
H31.19302.1435

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 127.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability