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

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*
 hartrees
Energy at 0K-100.663523
Energy at 298.15K-100.663713
HF Energy-100.663523
Nuclear repulsion energy21.596447
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 B3PW91/6-31G*
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 2923 2796 11.94      
2 Σ 1876 1795 54.73      
3 Π 767 734 12.10      
3 Π 767 734 12.14      

Unscaled Zero Point Vibrational Energy (zpe) 3166.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3029.2 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 B3PW91/6-31G*
B
1.30327

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.780
B2 0.000 0.000 -0.605
O3 0.000 0.000 0.600

Atom - Atom Distances (Å)
  H1 B2 O3
H11.17542.3803
B21.17541.2049
O32.38031.2049

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 0.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.065      
2 B 0.227      
3 O -0.292      


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 -2.499 2.499
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.672 0.000 0.000
y 0.000 -10.672 0.000
z 0.000 0.000 -10.376
Traceless
 xyz
x -0.148 0.000 0.000
y 0.000 -0.148 0.000
z 0.000 0.000 0.297
Polar
3z2-r20.593
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 1.351 0.000 0.001
y 0.000 1.352 0.000
z 0.001 0.000 2.685


<r2> (average value of r2) Å2
<r2> 14.483
(<r2>)1/2 3.806