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

using model chemistry: MP3/6-31+G**

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 MP3/6-31+G**
 hartrees
Energy at 0K-100.428572
Energy at 298.15K-100.428780
HF Energy-100.166607
Nuclear repulsion energy21.663786
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 MP3/6-31+G**
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 2996 2788 12.28      
2 Σ 1943 1808 67.08      
3 Π 786 731 15.69      
3 Π 786 731 15.69      

Unscaled Zero Point Vibrational Energy (zpe) 3255.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3029.3 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 MP3/6-31+G**
B
1.31185

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.604
H2 0.000 0.000 -1.767
O3 0.000 0.000 0.598

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16321.2019
H21.16322.3651
O31.20192.3651

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