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

using model chemistry: wB97X-D/LANL2DZ

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 wB97X-D/LANL2DZ
 hartrees
Energy at 0K-100.656600
Energy at 298.15K-100.656804
HF Energy-100.656600
Nuclear repulsion energy 
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 wB97X-D/LANL2DZ
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 2983 2983 8.14      
2 Σ 1799 1799 82.24      
3 Π 787 787 6.09      
3 Π 787 787 6.09      

Unscaled Zero Point Vibrational Energy (zpe) 3178.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3178.4 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 wB97X-D/LANL2DZ
B
1.27085

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.618
H2 0.000 0.000 -1.780
O3 0.000 0.000 0.608

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16231.2259
H21.16232.3882
O31.22592.3882

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 wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.086      
2 H 0.167      
3 O -0.253      


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 -2.857 2.857
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.958 0.000 0.000
y 0.000 -10.958 0.000
z 0.000 0.000 -10.829
Traceless
 xyz
x -0.065 0.000 0.000
y 0.000 -0.065 0.000
z 0.000 0.000 0.129
Polar
3z2-r20.259
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 1.248 0.000 0.000
y 0.000 1.248 0.000
z 0.000 0.000 2.835


<r2> (average value of r2) Å2
<r2> 14.853
(<r2>)1/2 3.854