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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-100.520870
Energy at 298.15K-100.521062
HF Energy-100.201304
Nuclear repulsion energy21.492061
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/TZVP
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 2939 2800 2.66      
2 Σ 1811 1726 29.27      
3 Π 763 726 12.83      
3 Π 763 726 12.83      

Unscaled Zero Point Vibrational Energy (zpe) 3137.7 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2989.3 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 MP2=FULL/TZVP
B
1.29143

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.610
H2 0.000 0.000 -1.777
O3 0.000 0.000 0.603

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16681.2133
H21.16682.3801
O31.21332.3801

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