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

using model chemistry: HF/6-311G*

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 HF/6-311G*
 hartrees
Energy at 0K-100.191684
Energy at 298.15K-100.191940
HF Energy-100.191684
Nuclear repulsion energy22.012318
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 HF/6-311G*
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 2991 2705 36.86      
2 Σ 2007 1815 126.62      
3 Π 863 781 29.69      
3 Π 863 781 29.69      

Unscaled Zero Point Vibrational Energy (zpe) 3362.4 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 3040.9 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 HF/6-311G*
B
1.35310

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.591
H2 0.000 0.000 -1.757
O3 0.000 0.000 0.589

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16621.1799
H21.16622.3462
O31.17992.3462

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.211      
2 H 0.137      
3 O -0.347      


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 -3.084 3.084
CHELPG        
AIM        
ESP 0.000 0.000 -3.105 3.105


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.802 0.000 0.000
y 0.000 -10.802 0.000
z 0.000 0.000 -10.750
Traceless
 xyz
x -0.026 0.000 0.000
y 0.000 -0.026 0.000
z 0.000 0.000 0.052
Polar
3z2-r20.105
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 1.399 0.000 0.000
y 0.000 1.399 0.000
z 0.000 0.000 2.582


<r2> (average value of r2) Å2
<r2> 14.345
(<r2>)1/2 3.787