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

using model chemistry: CCSD/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/6-31G*
 hartrees
Energy at 0K-622.661687
Energy at 298.15K-622.663696
HF Energy-621.974580
Nuclear repulsion energy181.253374
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/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' 1067 1007 0.00      
2 A2" 480 453 43.84      
3 E' 1400 1322 189.94      
3 E' 1400 1322 189.94      
4 E' 517 488 33.13      
4 E' 517 488 33.13      

Unscaled Zero Point Vibrational Energy (zpe) 2689.4 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 2539.6 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/6-31G*
ABC
0.33662 0.33662 0.16831

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.445 0.000
O3 1.251 -0.722 0.000
O4 -1.251 -0.722 0.000

Atom - Atom Distances (Å)
  S1 O2 O3 O4
S11.44471.44471.4447
O21.44472.50242.5024
O31.44472.50242.5024
O41.44472.50242.5024

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