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

using model chemistry: B97D3/6-311+G(3df,2p)

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 B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-100.690713
Energy at 298.15K-100.690900
HF Energy-100.690713
Nuclear repulsion energy21.558884
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 B97D3/6-311+G(3df,2p)
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 2830 2793 9.58      
2 Σ 1807 1783 55.27      
3 Π 755 745 10.71      
3 Π 755 745 10.71      

Unscaled Zero Point Vibrational Energy (zpe) 3073.3 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 3033.4 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 B97D3/6-311+G(3df,2p)
B
1.29891

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.606
H2 0.000 0.000 -1.781
O3 0.000 0.000 0.601

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17441.2076
H21.17442.3820
O31.20762.3820

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 B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.189      
2 H 0.209      
3 O -0.398      


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 -2.683 2.683
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.048 0.000 0.000
y 0.000 -11.048 0.000
z 0.000 0.000 -10.830
Traceless
 xyz
x -0.109 0.000 0.000
y 0.000 -0.109 0.000
z 0.000 0.000 0.218
Polar
3z2-r20.436
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 2.206 0.000 0.000
y 0.000 2.206 0.000
z 0.000 0.000 3.316


<r2> (average value of r2) Å2
<r2> 14.756
(<r2>)1/2 3.841