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

using model chemistry: wB97X-D/CEP-121G

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 wB97X-D/CEP-121G
 hartrees
Energy at 0K-19.372425
Energy at 298.15K-19.372635
HF Energy-19.372425
Nuclear repulsion energy 
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 wB97X-D/CEP-121G
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 2907 2907 7.55      
2 Σ 1787 1787 74.17      
3 Π 784 784 5.89      
3 Π 784 784 5.89      

Unscaled Zero Point Vibrational Energy (zpe) 3131.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3131.6 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 wB97X-D/CEP-121G
B
1.27285

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.615
H2 0.000 0.000 -1.787
O3 0.000 0.000 0.608

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17181.2228
H21.17182.3946
O31.22282.3946

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 wB97X-D/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.070      
2 H 0.124      
3 O -0.194      


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 -2.909 2.909
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.855 0.000 0.000
y 0.000 -10.855 0.000
z 0.000 0.000 -10.824
Traceless
 xyz
x -0.016 0.000 0.000
y 0.000 -0.016 0.000
z 0.000 0.000 0.031
Polar
3z2-r20.062
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 1.308 0.000 0.000
y 0.000 1.308 0.000
z 0.000 0.000 2.985


<r2> (average value of r2) Å2
<r2> 13.318
(<r2>)1/2 3.649