return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/aug-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 wB97X-D/aug-cc-pVQZ
 hartrees
Energy at 0K-100.721390
Energy at 298.15K-100.721588
HF Energy-100.721390
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/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2892 2892 12.70      
2 Σ 1883 1883 78.26      
3 Π 769 769 14.66      
3 Π 769 769 14.66      

Unscaled Zero Point Vibrational Energy (zpe) 3155.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3155.9 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/aug-cc-pVQZ
B
1.32348

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.599
H2 0.000 0.000 -1.769
O3 0.000 0.000 0.596

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17011.1949
H21.17012.3651
O31.19492.3651

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/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.774      
2 H -0.209      
3 O -0.564      


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 -2.813 2.813
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.949 0.000 0.000
y 0.000 -10.949 0.000
z 0.000 0.000 -10.649
Traceless
 xyz
x -0.150 0.000 0.000
y 0.000 -0.150 0.000
z 0.000 0.000 0.299
Polar
3z2-r20.598
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 2.158 0.000 0.000
y 0.000 2.158 0.000
z 0.000 0.000 3.147


<r2> (average value of r2) Å2
<r2> 14.541
(<r2>)1/2 3.813