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

using model chemistry: B1B95/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-175.259130
Energy at 298.15K-175.258778
HF Energy-175.259130
Nuclear repulsion energy47.094697
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(2df,p)
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 1104 1058 0.00      
2 Σu 1492 1429 470.68      
3 Πu 525 503 57.03      
3 Πu 445 426 71.99      

Unscaled Zero Point Vibrational Energy (zpe) 1783.0 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 1707.6 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 B1B95/6-31G(2df,p)
B
0.33273

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

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 1.258
O3 0.000 0.000 -1.258

Atom - Atom Distances (Å)
  B1 O2 O3
B11.25851.2585
O21.25852.5170
O31.25852.5170

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(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.156      
2 O -0.078      
3 O -0.078      


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 -13.792 0.000 0.000
y 0.000 -14.732 0.000
z 0.000 0.000 -19.295
Traceless
 xyz
x 3.221 0.000 0.000
y 0.000 1.811 0.000
z 0.000 0.000 -5.032
Polar
3z2-r2-10.065
x2-y20.940
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.828 0.000 0.000
y 0.000 1.744 0.000
z 0.000 0.000 5.653


<r2> (average value of r2) Å2
<r2> 35.296
(<r2>)1/2 5.941