return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/CEP-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/CEP-31G
 hartrees
Energy at 0K-18.960958
Energy at 298.15K-18.961211
HF Energy-18.960958
Nuclear repulsion energy10.579646
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/CEP-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 3037 2738 29.98      
2 Σ 1901 1714 159.49      
3 Π 861 776 17.78      
3 Π 861 776 17.78      

Unscaled Zero Point Vibrational Energy (zpe) 3329.9 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 3001.6 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/CEP-31G
B
1.29983

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

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 -1.772
O3 0.000 0.000 0.600

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16231.2095
H21.16232.3718
O31.20952.3718

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/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.121      
2 H 0.165      
3 O -0.286      


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 -3.679 3.679
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.787 0.000 0.000
y 0.000 -10.787 0.000
z 0.000 0.000 -10.831
Traceless
 xyz
x 0.022 0.000 0.000
y 0.000 0.022 0.000
z 0.000 0.000 -0.043
Polar
3z2-r2-0.087
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 1.109 0.000 0.000
y 0.000 1.109 0.000
z 0.000 0.000 2.545


<r2> (average value of r2) Å2
<r2> 13.161
(<r2>)1/2 3.628