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

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-622.688401
Energy at 298.15K-622.690349
HF Energy-621.970446
Nuclear repulsion energy179.862605
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 CCSD(T)/6-31G*
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 973        
2 A2" 458 441        
3 E' 1354 1302        
3 E' 1353 1302        
4 E' 499 480        
4 E' 496 477        

Unscaled Zero Point Vibrational Energy (zpe) 2585.6 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 2487.6 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 CCSD(T)/6-31G*
ABC
0.33154 0.33154 0.16577

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.000
O2 0.000 1.456 0.000
O3 1.261 -0.728 0.000
O4 -1.261 -0.728 0.000

Atom - Atom Distances (Å)
  S1 O2 O3 O4
S11.45581.45581.4558
O21.45582.52152.5215
O31.45582.52152.5215
O41.45582.52152.5215

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