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

using model chemistry: LSDA/TZVP

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/TZVP
 hartrees
Energy at 0K-100.193086
Energy at 298.15K-100.193260
HF Energy-100.193086
Nuclear repulsion energy21.617675
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/TZVP
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 2828 2796 2.48      
2 Σ 1840 1818 54.39      
3 Π 737 728 9.70      
3 Π 737 728 9.70      

Unscaled Zero Point Vibrational Energy (zpe) 3071.0 cm-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 3035.3 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/TZVP
B
1.30546

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

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 -1.783
O3 0.000 0.000 0.600

Atom - Atom Distances (Å)
  B1 H2 O3
B11.18051.2027
H21.18052.3832
O31.20272.3832

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/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.270      
2 H 0.037      
3 O -0.306      


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 -2.615 2.615
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.120 0.000 0.000
y 0.000 -11.120 0.000
z 0.000 0.000 -10.762
Traceless
 xyz
x -0.179 0.000 0.000
y 0.000 -0.179 0.000
z 0.000 0.000 0.358
Polar
3z2-r20.717
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 1.638 0.000 0.000
y 0.000 1.638 0.000
z 0.000 0.000 3.166


<r2> (average value of r2) Å2
<r2> 14.747
(<r2>)1/2 3.840