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

using model chemistry: PBE1PBE/6-311G*

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 PBE1PBE/6-311G*
 hartrees
Energy at 0K-100.613349
Energy at 298.15K-100.613554
HF Energy-100.613349
Nuclear repulsion energy21.712577
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 PBE1PBE/6-311G*
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 2886 2767 12.33      
2 Σ 1882 1804 60.06      
3 Π 782 749 12.66      
3 Π 782 749 12.66      

Unscaled Zero Point Vibrational Energy (zpe) 3166.1 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 3034.7 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 PBE1PBE/6-311G*
B
1.31708

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.601
H2 0.000 0.000 -1.774
O3 0.000 0.000 0.597

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17321.1978
H21.17322.3709
O31.19782.3709

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 PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.111      
2 H 0.133      
3 O -0.245      


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 -2.608 2.608
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.936 0.000 0.000
y 0.000 -10.936 0.000
z 0.000 0.000 -10.607
Traceless
 xyz
x -0.164 0.000 0.000
y 0.000 -0.164 0.000
z 0.000 0.000 0.329
Polar
3z2-r20.658
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 1.533 0.000 0.000
y 0.000 1.533 0.000
z 0.000 0.000 2.795


<r2> (average value of r2) Å2
<r2> 14.565
(<r2>)1/2 3.816