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

using model chemistry: CCSD=FULL/aug-cc-pVQZ

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=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-100.627741
Energy at 298.15K-100.627945
HF Energy-100.212504
Nuclear repulsion energy21.764840
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=FULL/aug-cc-pVQZ
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 2916 2916 10.45      
2 Σ 1890 1890 69.24      
3 Π 777 777 15.08      
3 Π 777 777 15.08      

Unscaled Zero Point Vibrational Energy (zpe) 3180.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3180.3 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=FULL/aug-cc-pVQZ
B
1.32374

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ

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 -1.765
O3 0.000 0.000 0.596

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16521.1958
H21.16522.3610
O31.19582.3610

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