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

using model chemistry: HF/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 HF/6-31G
 hartrees
Energy at 0K-100.118584
Energy at 298.15K-100.118827
HF Energy-100.118584
Nuclear repulsion energy21.722535
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/6-31G
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 3071 2773 23.73      
2 Σ 1909 1724 127.18      
3 Π 842 761 25.57      
3 Π 842 761 25.57      

Unscaled Zero Point Vibrational Energy (zpe) 3332.5 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 3008.9 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/6-31G
B
1.31924

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.603
H2 0.000 0.000 -1.759
O3 0.000 0.000 0.597

Atom - Atom Distances (Å)
  B1 H2 O3
B11.15521.2003
H21.15522.3555
O31.20032.3555

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/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.466      
2 H 0.053      
3 O -0.519      


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 -3.350 3.350
CHELPG 0.000 0.000 -3.331 3.331
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.698 0.000 0.000
y 0.000 -10.698 0.000
z 0.000 0.000 -11.347
Traceless
 xyz
x 0.324 0.000 0.000
y 0.000 0.324 0.000
z 0.000 0.000 -0.649
Polar
3z2-r2-1.298
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 1.077 0.000 0.000
y 0.000 1.077 0.000
z 0.000 0.000 2.615


<r2> (average value of r2) Å2
<r2> 14.580
(<r2>)1/2 3.818