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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-619.350864
Energy at 298.15K-619.352954
HF Energy-618.912928
Nuclear repulsion energy182.804226
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1' 1118 1040 0.00      
2 A2" 495 460 54.46      
3 E' 1465 1363 191.06      
3 E' 1465 1363 191.06      
4 E' 552 514 38.08      
4 E' 552 514 38.08      

Unscaled Zero Point Vibrational Energy (zpe) 2823.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2627.3 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 CID/3-21G*
ABC
0.34241 0.34241 0.17120

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.000
O2 0.000 1.432 0.000
O3 1.241 -0.716 0.000
O4 -1.241 -0.716 0.000

Atom - Atom Distances (Å)
  S1 O2 O3 O4
S11.43251.43251.4325
O21.43252.48112.4811
O31.43252.48112.4811
O41.43252.48112.4811

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