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: LSDA/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 LSDA/6-31G*
 hartrees
Energy at 0K-100.150279
Energy at 298.15K-100.150439
HF Energy-100.150279
Nuclear repulsion energy21.541516
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 LSDA/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 2855 2802 4.31      
2 Σ 1850 1815 40.59      
3 Π 729 716 7.07      
3 Π 729 716 7.07      

Unscaled Zero Point Vibrational Energy (zpe) 3081.5 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 3023.9 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 LSDA/6-31G*
B
1.29626

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.605
H2 0.000 0.000 -1.790
O3 0.000 0.000 0.602

Atom - Atom Distances (Å)
  B1 H2 O3
B11.18501.2069
H21.18502.3919
O31.20692.3919

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 LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.151      
2 H 0.077      
3 O -0.228      


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 -2.318 2.318
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.797 0.000 0.000
y 0.000 -10.797 0.000
z 0.000 0.000 -10.317
Traceless
 xyz
x -0.240 0.000 0.000
y 0.000 -0.240 0.000
z 0.000 0.000 0.481
Polar
3z2-r20.961
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 1.388 0.000 0.000
y 0.000 1.388 0.000
z 0.000 0.000 2.741


<r2> (average value of r2) Å2
<r2> 14.576
(<r2>)1/2 3.818