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

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-100.703041
Energy at 298.15K-100.703247
HF Energy-100.703041
Nuclear repulsion energy21.742978
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/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 2908 2782 10.60      
2 Σ 1889 1807 67.84      
3 Π 780 746 13.04      
3 Π 780 746 13.04      

Unscaled Zero Point Vibrational Energy (zpe) 3178.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3040.2 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/6-311G**
B
1.32093

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.600
H2 0.000 0.000 -1.769
O3 0.000 0.000 0.596

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16921.1953
H21.16922.3644
O31.19532.3644

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.190      
2 H 0.046      
3 O -0.236      


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 -2.654 2.654
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.874 0.000 0.000
y 0.000 -10.874 0.000
z 0.000 0.000 -10.622
Traceless
 xyz
x -0.126 0.000 0.000
y 0.000 -0.126 0.000
z 0.000 0.000 0.253
Polar
3z2-r20.505
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 1.532 0.000 0.000
y 0.000 1.532 0.000
z 0.000 0.000 2.816


<r2> (average value of r2) Å2
<r2> 14.516
(<r2>)1/2 3.810