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

using model chemistry: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-623.172062
Energy at 298.15K-623.174081
HF Energy-622.143762
Nuclear repulsion energy182.345217
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)=FULL/aug-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' 1051 1012        
2 A2" 487 469        
3 E' 1383 1332        
3 E' 1383 1332        
4 E' 510 492        
4 E' 510 492        

Unscaled Zero Point Vibrational Energy (zpe) 2661.5 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 2564.9 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
0.34075 0.34075 0.17038

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-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 1.436 0.000
O3 1.244 -0.718 0.000
O4 -1.244 -0.718 0.000

Atom - Atom Distances (Å)
  S1 O2 O3 O4
S11.43601.43601.4360
O21.43602.48712.4871
O31.43602.48712.4871
O41.43602.48712.4871

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