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

using model chemistry: CCSD/6-31G*

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 CCSD/6-31G*
 hartrees
Energy at 0K-100.430158
Energy at 298.15K-100.430347
HF Energy-100.165000
Nuclear repulsion energy21.529176
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 CCSD/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 Σ 2936 2772 10.19      
2 Σ 1883 1778 46.73      
3 Π 765 722 11.58      
3 Π 765 722 11.58      

Unscaled Zero Point Vibrational Energy (zpe) 3174.1 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 2997.3 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 CCSD/6-31G*
B
1.29537

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.607
H2 0.000 0.000 -1.782
O3 0.000 0.000 0.602

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17531.2094
H21.17532.3847
O31.20942.3847

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability