return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-311+G(3df,2p)

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 CCD/6-311+G(3df,2p)
 hartrees
Energy at 0K-100.535440
Energy at 298.15K-100.535658
HF Energy-100.204186
Nuclear repulsion energy21.750695
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/6-311+G(3df,2p)
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 2905 2740 11.68      
2 Σ 1900 1792 74.08      
3 Π 797 752 15.29      
3 Π 797 752 15.29      

Unscaled Zero Point Vibrational Energy (zpe) 3199.3 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 3017.3 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 CCD/6-311+G(3df,2p)
B
1.32184

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.600
H2 0.000 0.000 -1.769
O3 0.000 0.000 0.596

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16891.1961
H21.16892.3650
O31.19612.3650

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