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

using model chemistry: LSDA/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-546.934944
Energy at 298.15K-546.935845
Nuclear repulsion energy106.817428
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/cc-pVTZ
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 1146 1133 24.18      
2 A1 497 491 25.26      
3 B2 1334 1320 172.73      

Unscaled Zero Point Vibrational Energy (zpe) 1488.5 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 1472.3 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/cc-pVTZ
ABC
1.89707 0.33883 0.28748

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.373
O2 0.000 1.247 -0.373
O3 0.000 -1.247 -0.373

Atom - Atom Distances (Å)
  S1 O2 O3
S11.45291.4529
O21.45292.4942
O31.45292.4942

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 118.262
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.575      
2 O -0.287      
3 O -0.287      


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 1.673 1.673
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.810 0.000 0.000
y 0.000 -26.597 0.000
z 0.000 0.000 -22.516
Traceless
 xyz
x 3.747 0.000 0.000
y 0.000 -4.935 0.000
z 0.000 0.000 1.188
Polar
3z2-r22.375
x2-y25.788
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.260 0.000 0.000
y 0.000 4.565 0.000
z 0.000 0.000 2.835


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