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

using model chemistry: PBEPBE/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 PBEPBE/6-31G
 hartrees
Energy at 0K-100.556264
Energy at 298.15K-100.556431
HF Energy-100.556264
Nuclear repulsion energy21.192717
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/6-31G
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 2872 2832 4.04      
2 Σ 1723 1699 33.20      
3 Π 737 726 4.44      
3 Π 737 726 4.44      

Unscaled Zero Point Vibrational Energy (zpe) 3033.9 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 2992.0 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/6-31G
B
1.25598

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.620
H2 0.000 0.000 -1.796
O3 0.000 0.000 0.612

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17661.2316
H21.17662.4082
O31.23162.4082

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/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.252      
2 H 0.072      
3 O -0.324      


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 -2.438 2.438
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.837 0.000 0.000
y 0.000 -10.837 0.000
z 0.000 0.000 -10.925
Traceless
 xyz
x 0.044 0.000 0.000
y 0.000 0.044 0.000
z 0.000 0.000 -0.088
Polar
3z2-r2-0.176
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 1.253 0.000 0.000
y 0.000 1.253 0.000
z 0.000 0.000 2.854


<r2> (average value of r2) Å2
<r2> 14.929
(<r2>)1/2 3.864