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All results from a given calculation for B2O2 (Diboron dioxide)

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-199.127545
Energy at 298.15K-199.126539
Nuclear repulsion energy66.511273
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 LSDA/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 2106 2066 0.00      
2 Σg 618 607 0.00      
3 Σu 1937 1901 98.48      
4 Πg 479 470 0.00      
4 Πg 479 470 0.00      
5 Πu 200 196 39.37      
5 Πu 200 196 39.37      

Unscaled Zero Point Vibrational Energy (zpe) 3009.1 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 2952.8 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 LSDA/6-31G*
B
0.11611

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.813
B2 0.000 0.000 -0.813
O3 0.000 0.000 2.021
O4 0.000 0.000 -2.021

Atom - Atom Distances (Å)
  B1 B2 O3 O4
B11.62641.20752.8340
B21.62642.83401.2075
O31.20752.83404.0415
O42.83401.20754.0415

picture of Diboron dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 B2 O4 180.000 B2 B1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.187      
2 B 0.187      
3 O -0.187      
4 O -0.187      


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 -19.539 0.000 0.000
y 0.000 -19.539 0.000
z 0.000 0.000 -30.582
Traceless
 xyz
x 5.521 0.000 0.000
y 0.000 5.521 0.000
z 0.000 0.000 -11.043
Polar
3z2-r2-22.086
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.266 0.000 0.000
y 0.000 2.266 0.000
z 0.000 0.000 5.984


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000