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

using model chemistry: BLYP/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-548.622351
Energy at 298.15K-548.623181
HF Energy-548.622351
Nuclear repulsion energy102.709685
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/aug-cc-pVDZ
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 1012 1010 17.83 32.36 0.14 0.24
2 A1 451 450 20.96 3.15 0.60 0.75
3 B2 1156 1154 172.00 10.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1309.1 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 1306.6 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 BLYP/aug-cc-pVDZ
ABC
1.72080 0.31508 0.26632

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.391
O2 0.000 1.293 -0.391
O3 0.000 -1.293 -0.391

Atom - Atom Distances (Å)
  S1 O2 O3
S11.51171.5117
O21.51172.5865
O31.51172.5865

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 117.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.033      
2 O -0.517      
3 O -0.517      


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 1.842 1.842
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.459 0.000 0.000
y 0.000 -27.531 0.000
z 0.000 0.000 -23.314
Traceless
 xyz
x 3.964 0.000 0.000
y 0.000 -5.144 0.000
z 0.000 0.000 1.181
Polar
3z2-r22.361
x2-y26.072
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.906 0.000 0.000
y 0.000 5.757 0.000
z 0.000 0.000 3.681


<r2> (average value of r2) Å2
<r2> 46.714
(<r2>)1/2 6.835