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

using model chemistry: wB97X-D/STO-3G

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/STO-3G
 hartrees
Energy at 0K-99.330707
Energy at 298.15K-99.330873
HF Energy-99.330707
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/STO-3G
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 3269 3269 16.54      
2 Σ 2005 2005 8.41      
3 Π 811 811 13.12      
3 Π 811 811 13.12      

Unscaled Zero Point Vibrational Energy (zpe) 3448.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3448.5 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/STO-3G
B
1.30527

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.608
H2 0.000 0.000 -1.764
O3 0.000 0.000 0.600

Atom - Atom Distances (Å)
  B1 H2 O3
B11.15621.2078
H21.15622.3639
O31.20782.3639

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.214      
2 H 0.004      
3 O -0.218      


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 -1.238 1.238
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.542 0.000 0.000
y 0.000 -9.542 0.000
z 0.000 0.000 -10.434
Traceless
 xyz
x 0.446 0.000 0.000
y 0.000 0.446 0.000
z 0.000 0.000 -0.892
Polar
3z2-r2-1.784
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 0.519 0.000 0.000
y 0.000 0.519 0.000
z 0.000 0.000 1.599


<r2> (average value of r2) Å2
<r2> 13.984
(<r2>)1/2 3.739