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

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-100.432194
Energy at 298.15K-100.432392
HF Energy-100.164254
Nuclear repulsion energy21.425487
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 MP2=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 2979 2807 3.56      
2 Σ 1830 1724 20.35      
3 Π 778 733 10.65      
3 Π 778 733 10.65      

Unscaled Zero Point Vibrational Energy (zpe) 3182.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2998.8 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 0.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability