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

using model chemistry: B1B95/6-31G

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 B1B95/6-31G
 hartrees
Energy at 0K-175.191801
Energy at 298.15K-175.191359
HF Energy-175.191801
Nuclear repulsion energy46.456316
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 B1B95/6-31G
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 1043 994 0.00      
2 Σu 1388 1324 364.57      
3 Πu 466 444 55.12      
3 Πu 413 394 75.57      

Unscaled Zero Point Vibrational Energy (zpe) 1654.8 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 1578.2 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 B1B95/6-31G
B
0.32377

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

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 1.276
O3 0.000 0.000 -1.276

Atom - Atom Distances (Å)
  B1 O2 O3
B11.27581.2758
O21.27582.5516
O31.27582.5516

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 B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.563      
2 O -0.282      
3 O -0.282      


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        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.909 0.000 0.000
y 0.000 -13.865 0.000
z 0.000 0.000 -21.052
Traceless
 xyz
x 2.549 0.000 0.000
y 0.000 4.116 0.000
z 0.000 0.000 -6.665
Polar
3z2-r2-13.331
x2-y2-1.044
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.123 0.000 0.000
y 0.000 1.347 0.000
z 0.000 0.000 5.331


<r2> (average value of r2) Å2
<r2> 36.415
(<r2>)1/2 6.034