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

using model chemistry: B3LYP/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 B3LYP/CEP-121G
 hartrees
Energy at 0K-19.377826
Energy at 298.15K-19.378041
HF Energy-19.377826
Nuclear repulsion energy10.447010
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 B3LYP/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 2896 2822 6.88      
2 Σ 1762 1717 66.84      
3 Π 790 770 5.25      
3 Π 790 770 5.29      

Unscaled Zero Point Vibrational Energy (zpe) 3119.0 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 3039.4 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 B3LYP/CEP-121G
B
1.26686

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.619
H2 0.000 0.000 -1.789
O3 0.000 0.000 0.608

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16941.2268
H21.16942.3962
O31.22682.3962

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.078      
2 H 0.110      
3 O -0.188      


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 -2.887 2.887
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.963 0.000 0.000
y 0.000 -10.963 0.000
z 0.000 0.000 -10.950
Traceless
 xyz
x -0.006 0.000 0.000
y 0.000 -0.006 0.000
z 0.000 0.000 0.013
Polar
3z2-r20.025
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 1.346 0.000 0.000
y 0.000 1.347 -0.000
z 0.000 -0.000 3.007


<r2> (average value of r2) Å2
<r2> 13.409
(<r2>)1/2 3.662