return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HBO (Boron hydride oxide)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-100.447838
Energy at 298.15K-100.448018
HF Energy-100.164403
Nuclear repulsion energy21.437095
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 QCISD(T)=FULL/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 2922 2922        
2 Σ 1835 1835        
3 Π 755 755        
3 Π 755 755        

Unscaled Zero Point Vibrational Energy (zpe) 3133.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3133.3 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 QCISD(T)=FULL/6-31G*
B
1.28514

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.610
H2 0.000 0.000 -1.786
O3 0.000 0.000 0.605

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17591.2150
H21.17592.3909
O31.21502.3909

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