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

using model chemistry: LSDA/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/LANL2DZ
 hartrees
Energy at 0K-159.754872
Energy at 298.15K-159.755558
HF Energy-159.754872
Nuclear repulsion energy43.884414
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/LANL2DZ
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 882 882 3.21      
2 A1 369 369 25.50      
3 B2 959 959 65.21      

Unscaled Zero Point Vibrational Energy (zpe) 1105.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1105.1 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/LANL2DZ
ABC
1.34064 0.28729 0.23659

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.443
O2 0.000 1.354 -0.443
O3 0.000 -1.354 -0.443

Atom - Atom Distances (Å)
  S1 O2 O3
S11.61881.6188
O21.61882.7087
O31.61882.7087

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 113.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.917      
2 O -0.459      
3 O -0.459      


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 2.602 2.602
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.882 0.000 0.000
y 0.000 -28.928 0.000
z 0.000 0.000 -22.898
Traceless
 xyz
x 5.031 0.000 0.000
y 0.000 -7.038 0.000
z 0.000 0.000 2.008
Polar
3z2-r24.015
x2-y28.046
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.185 0.000 0.000
y 0.000 5.580 0.000
z 0.000 0.000 2.406


<r2> (average value of r2) Å2
<r2> 48.811
(<r2>)1/2 6.986