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All results from a given calculation for SO3 (Sulfur trioxide)

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-613.867408
Energy at 298.15K-613.868357
Nuclear repulsion energy161.064575
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/STO-3G
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' 806 722 0.00      
2 A2" 192 172 9.88      
3 E' 1034 926 15.49      
3 E' 1034 926 15.49      
4 E' 287 257 9.71      
4 E' 287 257 9.71      

Unscaled Zero Point Vibrational Energy (zpe) 1820.1 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 1629.9 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/STO-3G
ABC
0.26581 0.26581 0.13291

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.000
O2 0.000 1.626 0.000
O3 1.408 -0.813 0.000
O4 -1.408 -0.813 0.000

Atom - Atom Distances (Å)
  S1 O2 O3 O4
S11.62581.62581.6258
O21.62582.81602.8160
O31.62582.81602.8160
O41.62582.81602.8160

picture of Sulfur trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 120.000 O2 S1 O4 120.000
O3 S1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.715      
2 O -0.238      
3 O -0.238      
4 O -0.238      


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 -27.698 0.000 0.000
y 0.000 -27.698 0.000
z 0.000 0.000 -22.802
Traceless
 xyz
x -2.448 0.000 0.000
y 0.000 -2.448 0.000
z 0.000 0.000 4.896
Polar
3z2-r29.792
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 3.285 0.000 0.000
y 0.000 3.285 0.000
z 0.000 0.000 0.641


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