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

using model chemistry: B3LYP/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 B3LYP/aug-cc-pVQZ
 hartrees
Energy at 0K-100.763481
Energy at 298.15K-100.763683
HF Energy-100.763481
Nuclear repulsion energy21.736703
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/aug-cc-pVQZ
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 2892 2802 9.57      
2 Σ 1867 1809 70.29      
3 Π 775 751 13.55      
3 Π 775 751 13.55      

Unscaled Zero Point Vibrational Energy (zpe) 3154.7 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 3056.6 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 B3LYP/aug-cc-pVQZ
B
1.32033

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.601
H2 0.000 0.000 -1.767
O3 0.000 0.000 0.596

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16651.1974
H21.16652.3639
O31.19742.3639

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 B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.843      
2 H -0.180      
3 O -0.664      


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 -2.777 2.777
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.044 0.000 0.000
y 0.000 -11.044 0.000
z 0.000 0.000 -10.841
Traceless
 xyz
x -0.101 0.000 0.000
y 0.000 -0.101 0.000
z 0.000 0.000 0.203
Polar
3z2-r20.406
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 2.161 0.000 0.000
y 0.000 2.161 0.000
z 0.000 0.000 3.184


<r2> (average value of r2) Å2
<r2> 14.631
(<r2>)1/2 3.825