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

using model chemistry: B3LYP/6-311G*

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 B3LYP/6-311G*
 hartrees
Energy at 0K-175.355406
Energy at 298.15K-175.355002
HF Energy-175.355406
Nuclear repulsion energy47.033059
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 B3LYP/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 Σg 1091 1055 0.00      
2 Σu 1474 1424 434.82      
3 Πu 498 481 58.45      
3 Πu 414 400 74.84      

Unscaled Zero Point Vibrational Energy (zpe) 1738.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1679.8 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 B3LYP/6-311G*
B
0.33186

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
O2 0.000 0.000 1.260
O3 0.000 0.000 -1.260

Atom - Atom Distances (Å)
  B1 O2 O3
B11.26011.2601
O21.26012.5203
O31.26012.5203

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 B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.370      
2 O -0.185      
3 O -0.185      


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 0.000 0.000
CHELPG        
AIM        
ESP 0.000 0.000 0.000 0.000


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.999 0.000 0.000
y 0.000 -13.990 0.000
z 0.000 0.000 -20.104
Traceless
 xyz
x 2.049 0.000 0.000
y 0.000 3.561 0.000
z 0.000 0.000 -5.610
Polar
3z2-r2-11.220
x2-y2-1.009
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.507 0.000 0.000
y 0.000 1.625 0.000
z 0.000 0.000 5.793


<r2> (average value of r2) Å2
<r2> 35.628
(<r2>)1/2 5.969