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All results from a given calculation for BO2 (Boron dioxide)

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 2ΠG
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-175.210666
Energy at 298.15K-175.210229
HF Energy-175.210666
Nuclear repulsion energy46.435919
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 B97D3/6-31+G**
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 1599 1572 136.49      
2 Σ 1044 1026 0.00      
3 Π 482 474 56.53      
3 Π 396 389 81.12      

Unscaled Zero Point Vibrational Energy (zpe) 1760.9 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 1730.6 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 B97D3/6-31+G**
B
0.32349

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.000
O2 0.000 0.000 -1.276
O3 0.000 0.000 1.276

Atom - Atom Distances (Å)
  B1 O2 O3
B11.27601.2767
O21.27602.5527
O31.27672.5527

picture of Boron dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 B1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.802      
2 O -0.401      
3 O -0.401      


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 0.002 0.002
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.339 0.000 0.000
y 0.000 -14.145 0.000
z 0.000 0.000 -20.743
Traceless
 xyz
x 2.105 0.000 0.000
y 0.000 3.896 0.000
z 0.000 0.000 -6.000
Polar
3z2-r2-12.001
x2-y2-1.194
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.755 0.000 0.000
y 0.000 1.725 0.000
z 0.000 0.000 6.178


<r2> (average value of r2) Å2
<r2> 36.522
(<r2>)1/2 6.043