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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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 PBEPBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-100.624562
Energy at 298.15K-100.624741
HF Energy-100.624562
Nuclear repulsion energy21.534481
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 PBEPBE/6-311+G(3df,2p)
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 2820 2796 5.83      
2 Σ 1808 1793 49.85      
3 Π 744 738 8.77      
3 Π 744 738 8.77      

Unscaled Zero Point Vibrational Energy (zpe) 3057.9 cm-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 3032.8 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 PBEPBE/6-311+G(3df,2p)
B
1.29588

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.607
H2 0.000 0.000 -1.784
O3 0.000 0.000 0.602

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17731.2087
H21.17732.3860
O31.20872.3860

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
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.146      
2 H 0.204      
3 O -0.350      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -2.617 2.617
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.141 0.000 0.000
y 0.000 -11.141 0.000
z 0.000 0.000 -10.818
Traceless
 xyz
x -0.162 0.000 0.000
y 0.000 -0.162 0.000
z 0.000 0.000 0.324
Polar
3z2-r20.647
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.219 0.000 0.000
y 0.000 2.219 0.000
z 0.000 0.000 3.339


<r2> (average value of r2) Å2
<r2> 14.813
(<r2>)1/2 3.849