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: G2

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 G2
 hartrees
Energy at 0K-100.566384
Energy at 298.15K-100.562898
HF Energy-100.166146
Nuclear repulsion energy21.927617
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 HF/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 3048 2872 35.08      
2 Σ 2021 1904 125.53      
3 Π 855 805 31.89      
3 Π 855 805 31.89      

Unscaled Zero Point Vibrational Energy (zpe) 3389.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3193.2 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 MP2=FULL/6-31G*
B
1.28342

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.783
B2 0.000 0.000 -0.612
O3 0.000 0.000 0.605

Atom - Atom Distances (Å)
  H1 B2 O3
H11.17082.3879
B21.17081.2170
O32.38791.2170

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