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

using model chemistry: MP4/6-31G*

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 MP4/6-31G*
 hartrees
Energy at 0K-100.443293
Energy at 298.15K-100.443464
HF Energy-100.163255
Nuclear repulsion energy21.299482
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 MP4/6-31G*
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 2925 2793        
2 Σ 1747 1668        
3 Π 745 711        
3 Π 745 711        

Unscaled Zero Point Vibrational Energy (zpe) 3080.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2941.2 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 MP4/6-31G*
B
1.26906

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.791
B2 0.000 0.000 -0.616
O3 0.000 0.000 0.609

Atom - Atom Distances (Å)
  H1 B2 O3
H11.17532.3996
B21.17531.2243
O32.39961.2243

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