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All results from a given calculation for SO2 (Sulfur dioxide)

using model chemistry: BLYP/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/CEP-31G
 hartrees
Energy at 0K-41.856065
Energy at 298.15K-41.856683
HF Energy-41.856065
Nuclear repulsion energy29.813671
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 BLYP/CEP-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 A1 808 804 2.21      
2 A1 344 342 20.64      
3 B2 871 866 57.48      

Unscaled Zero Point Vibrational Energy (zpe) 1011.7 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 1006.2 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 BLYP/CEP-31G
ABC
1.28215 0.27283 0.22496

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.453
O2 0.000 1.390 -0.453
O3 0.000 -1.390 -0.453

Atom - Atom Distances (Å)
  S1 O2 O3
S11.65941.6594
O21.65942.7796
O31.65942.7796

picture of Sulfur dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 113.755
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.663      
2 O -0.332      
3 O -0.332      


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 2.426 2.426
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.955 0.000 0.000
y 0.000 -28.522 0.000
z 0.000 0.000 -22.901
Traceless
 xyz
x 4.756 0.000 0.000
y 0.000 -6.594 0.000
z 0.000 0.000 1.837
Polar
3z2-r23.675
x2-y27.567
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.435 0.000 0.000
y 0.000 5.975 0.000
z 0.000 0.000 2.580


<r2> (average value of r2) Å2
<r2> 41.947
(<r2>)1/2 6.477