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

using model chemistry: B3LYP/aug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-100.755503
Energy at 298.15K-100.755708
HF Energy-100.755503
Nuclear repulsion energy21.688879
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-pVTZ
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 2798 9.24      
2 Σ 1863 1803 70.30      
3 Π 777 752 13.35      
3 Π 777 752 13.36      

Unscaled Zero Point Vibrational Energy (zpe) 3155.0 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 3052.5 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 B3LYP/aug-cc-pVTZ
B
1.31465

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.603
H2 0.000 0.000 -1.769
O3 0.000 0.000 0.598

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16681.2004
H21.16682.3673
O31.20042.3673

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-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.189      
2 H 0.038      
3 O -0.228      


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 -2.789 2.789
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.059 0.000 0.000
y 0.000 -11.059 0.000
z 0.000 0.000 -10.843
Traceless
 xyz
x -0.108 0.000 0.000
y 0.000 -0.108 0.000
z 0.000 0.000 0.216
Polar
3z2-r20.432
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 3.190


<r2> (average value of r2) Å2
<r2> 14.668
(<r2>)1/2 3.830