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

using model chemistry: LSDA/3-21G

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/3-21G
 hartrees
Energy at 0K-99.601527
Energy at 298.15K-99.601727
HF Energy-99.601527
Nuclear repulsion energy21.186313
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/3-21G
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 2885 2838 0.04      
2 Σ 1791 1762 16.31      
3 Π 777 764 2.33      
3 Π 777 764 2.33      

Unscaled Zero Point Vibrational Energy (zpe) 3114.7 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 3063.6 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 LSDA/3-21G
B
1.25500

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.619
H2 0.000 0.000 -1.801
O3 0.000 0.000 0.612

Atom - Atom Distances (Å)
  B1 H2 O3
B11.18241.2310
H21.18242.4135
O31.23102.4135

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/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.167      
2 H 0.106      
3 O -0.273      


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 -2.057 2.057
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.054 0.000 0.000
y 0.000 -11.054 0.000
z 0.000 0.000 -11.014
Traceless
 xyz
x -0.020 0.000 0.000
y 0.000 -0.020 0.000
z 0.000 0.000 0.041
Polar
3z2-r20.082
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 1.232 0.000 0.000
y 0.000 1.232 0.000
z 0.000 0.000 2.563


<r2> (average value of r2) Å2
<r2> 15.054
(<r2>)1/2 3.880