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

using model chemistry: B3LYP/6-31G*

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/6-31G*
 hartrees
Energy at 0K-175.302295
Energy at 298.15K-175.301866
HF Energy-175.302295
Nuclear repulsion energy46.865602
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/6-31G*
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 1093 1050 0.00      
2 Σu 1495 1435 396.19      
3 Πu 481 462 55.17      
3 Πu 407 391 71.88      

Unscaled Zero Point Vibrational Energy (zpe) 1738.2 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 1669.2 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 B3LYP/6-31G*
B
0.32950

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

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 1.265
O3 0.000 0.000 -1.265

Atom - Atom Distances (Å)
  B1 O2 O3
B11.26461.2646
O21.26462.5293
O31.26462.5293

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/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.495      
2 O -0.248      
3 O -0.248      


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 0.000 0.000 0.000 0.000
AIM        
ESP 0.000 0.000 0.000 0.000


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.768 0.000 0.000
y 0.000 -13.788 0.000
z 0.000 0.000 -19.621
Traceless
 xyz
x 1.936 0.000 0.000
y 0.000 3.406 0.000
z 0.000 0.000 -5.342
Polar
3z2-r2-10.684
x2-y2-0.980
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.385 0.000 0.000
y 0.000 1.490 0.000
z 0.000 0.000 5.498


<r2> (average value of r2) Å2
<r2> 35.619
(<r2>)1/2 5.968