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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/TZVP
 hartrees
Energy at 0K-100.624895
Energy at 298.15K-100.625071
HF Energy-100.624895
Nuclear repulsion energy21.469990
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 PBEPBEultrafine/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2830 2798 5.22      
2 Σ 1801 1780 49.00      
3 Π 742 733 10.16      
3 Π 742 733 10.16      

Unscaled Zero Point Vibrational Energy (zpe) 3057.0 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 3022.1 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 PBEPBEultrafine/TZVP
B
1.28827

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

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 -1.787
O3 0.000 0.000 0.604

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17841.2127
H21.17842.3911
O31.21272.3911

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 PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.274      
2 H 0.029      
3 O -0.302      


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 -2.577 2.577
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.106 0.000 0.000
y 0.000 -11.106 0.000
z 0.000 0.000 -10.840
Traceless
 xyz
x -0.133 0.000 0.000
y 0.000 -0.133 0.000
z 0.000 0.000 0.267
Polar
3z2-r20.534
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 1.659 0.000 0.000
y 0.000 1.659 0.000
z 0.000 0.000 3.193


<r2> (average value of r2) Å2
<r2> 14.846
(<r2>)1/2 3.853