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

using model chemistry: B97D3/cc-pVQZ

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 B97D3/cc-pVQZ
 hartrees
Energy at 0K-100.699700
Energy at 298.15K-100.699883
HF Energy-100.699700
Nuclear repulsion energy21.563516
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 B97D3/cc-pVQZ
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 2831 2831 9.21      
2 Σ 1806 1806 50.58      
3 Π 749 749 9.95      
3 Π 749 749 9.95      

Unscaled Zero Point Vibrational Energy (zpe) 3067.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3067.5 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 B97D3/cc-pVQZ
B
1.29945

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.606
H2 0.000 0.000 -1.780
O3 0.000 0.000 0.601

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17451.2072
H21.17452.3818
O31.20722.3818

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 B97D3/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.496      
2 H -0.143      
3 O -0.352      


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 -2.635 2.635
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.025 0.000 0.000
y 0.000 -11.025 0.000
z 0.000 0.000 -10.772
Traceless
 xyz
x -0.126 0.000 0.000
y 0.000 -0.126 0.000
z 0.000 0.000 0.253
Polar
3z2-r20.505
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 2.114 0.000 0.000
y 0.000 2.114 0.000
z 0.000 0.000 3.184


<r2> (average value of r2) Å2
<r2> 14.732
(<r2>)1/2 3.838