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

using model chemistry: QCISD(T)/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at QCISD(T)/daug-cc-pVTZ
 hartrees
Energy at 0K-623.093872
Energy at 298.15K-623.095869
HF Energy-622.142507
Nuclear repulsion energy181.637774
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 QCISD(T)/daug-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' 1036 1036        
2 A2" 477 477        
3 E' 1368 1368        
3 E' 1367 1367        
4 E' 510 510        
4 E' 508 508        

Unscaled Zero Point Vibrational Energy (zpe) 2633.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2633.0 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 QCISD(T)/daug-cc-pVTZ
ABC
0.33799 0.33799 0.16899

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.000
O2 0.000 1.442 0.000
O3 1.249 -0.721 0.000
O4 -1.249 -0.721 0.000

Atom - Atom Distances (Å)
  S1 O2 O3 O4
S11.44181.44181.4418
O21.44182.49732.4973
O31.44182.49732.4973
O41.44182.49732.4973

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