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

using model chemistry: PBEPBEultrafine/6-31+G**

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 PBEPBEultrafine/6-31+G**
 hartrees
Energy at 0K-100.591938
Energy at 298.15K-100.592103
HF Energy-100.591938
Nuclear repulsion energy21.392185
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 PBEPBEultrafine/6-31+G**
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 2836 2803 7.58      
2 Σ 1797 1776 50.90      
3 Π 731 723 7.56      
3 Π 731 723 7.56      

Unscaled Zero Point Vibrational Energy (zpe) 3047.3 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 3012.5 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 PBEPBEultrafine/6-31+G**
B
1.27903

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.611
H2 0.000 0.000 -1.792
O3 0.000 0.000 0.606

Atom - Atom Distances (Å)
  B1 H2 O3
B11.18111.2174
H21.18112.3985
O31.21742.3985

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 PBEPBEultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.377      
2 H 0.073      
3 O -0.450      


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 -2.666 2.666
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.178 0.000 0.000
y 0.000 -11.178 0.000
z 0.000 0.000 -10.802
Traceless
 xyz
x -0.188 0.000 0.000
y 0.000 -0.188 0.000
z 0.000 0.000 0.376
Polar
3z2-r20.752
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 1.684 0.000 0.000
y 0.000 1.684 0.000
z 0.000 0.000 3.337


<r2> (average value of r2) Å2
<r2> 14.924
(<r2>)1/2 3.863