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

using model chemistry: TPSSh/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 TPSSh/6-311G*
 hartrees
Energy at 0K-100.737818
Energy at 298.15K-100.738021
HF Energy-100.737818
Nuclear repulsion energy21.625969
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 TPSSh/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 2889 2782 12.13      
2 Σ 1845 1777 52.95      
3 Π 781 752 11.27      
3 Π 781 752 11.27      

Unscaled Zero Point Vibrational Energy (zpe) 3147.2 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 3031.4 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 TPSSh/6-311G*
B
1.30703

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.604
H2 0.000 0.000 -1.775
O3 0.000 0.000 0.600

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17031.2039
H21.17032.3742
O31.20392.3742

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 TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.129      
2 H 0.127      
3 O -0.256      


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 -2.550 2.550
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.546 0.000 0.000
y 0.000 1.546 0.000
z 0.000 0.000 2.832


<r2> (average value of r2) Å2
<r2> 14.617
(<r2>)1/2 3.823