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

using model chemistry: MP4=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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-100.451003
Energy at 298.15K-100.451180
HF Energy-100.163424
Nuclear repulsion energy21.318301
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 MP4=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 2927 2814        
2 Σ 1753 1685        
3 Π 751 722        
3 Π 751 722        

Unscaled Zero Point Vibrational Energy (zpe) 3090.9 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 2972.2 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 MP4=FULL/6-31G*
B
1.27128

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.615
H2 0.000 0.000 -1.790
O3 0.000 0.000 0.608

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17511.2231
H21.17512.3981
O31.22312.3981

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