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

using model chemistry: BLYP/6-31G

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 BLYP/6-31G
 hartrees
Energy at 0K-100.661225
Energy at 298.15K-100.661396
HF Energy-100.661225
Nuclear repulsion energy21.206094
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 BLYP/6-31G
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 2881 2859 4.52      
2 Σ 1721 1708 33.01      
3 Π 741 735 4.95      
3 Π 741 735 4.96      

Unscaled Zero Point Vibrational Energy (zpe) 3042.0 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 3018.9 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 BLYP/6-31G
B
1.25771

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.620
H2 0.000 0.000 -1.792
O3 0.000 0.000 0.612

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17211.2315
H21.17212.4037
O31.23152.4037

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 BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.257      
2 H 0.059      
3 O -0.316      


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 -2.429 2.429
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.808 0.000 0.000
y 0.000 -10.808 0.000
z 0.000 0.000 -11.023
Traceless
 xyz
x 0.107 0.000 0.000
y 0.000 0.107 0.000
z 0.000 0.000 -0.214
Polar
3z2-r2-0.429
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 1.241 -0.000 0.000
y -0.000 1.241 0.000
z 0.000 0.000 2.831


<r2> (average value of r2) Å2
<r2> 14.921
(<r2>)1/2 3.863