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

using model chemistry: HF/SDD

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/SDD
 hartrees
Energy at 0K-100.136174
Energy at 298.15K-100.136443
HF Energy-100.136174
Nuclear repulsion energy21.595456
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/SDD
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 3099 2791 26.65      
2 Σ 1905 1715 165.42      
3 Π 891 802 21.23      
3 Π 891 802 21.23      

Unscaled Zero Point Vibrational Energy (zpe) 3393.4 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 3055.4 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 HF/SDD
B
1.30430

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.609
H2 0.000 0.000 -1.760
O3 0.000 0.000 0.600

Atom - Atom Distances (Å)
  B1 H2 O3
B11.15151.2092
H21.15152.3607
O31.20922.3607

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/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.266      
2 H 0.129      
3 O -0.394      


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 -3.455 3.455
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.918 0.000 0.000
y 0.000 -10.918 0.000
z 0.000 0.000 -11.177
Traceless
 xyz
x 0.129 0.000 0.000
y 0.000 0.129 0.000
z 0.000 0.000 -0.259
Polar
3z2-r2-0.518
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 1.123 0.000 0.000
y 0.000 1.123 0.000
z 0.000 0.000 2.661


<r2> (average value of r2) Å2
<r2> 14.709
(<r2>)1/2 3.835