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All results from a given calculation for HBO (Boron hydride oxide)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-99.784161
Energy at 298.15K-99.784372
HF Energy-99.605329
Nuclear repulsion energy21.261015
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 CID/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 Σ 2975 2768 3.63      
2 Σ 1858 1729 24.78      
3 Π 793 738 8.96      
3 Π 793 738 8.96      

Unscaled Zero Point Vibrational Energy (zpe) 3209.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2986.4 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 CID/3-21G*
B
1.26413

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.618
H2 0.000 0.000 -1.790
O3 0.000 0.000 0.610

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17181.2279
H21.17182.3997
O31.22792.3997

picture of Boron hydride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability