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

using model chemistry: MP3/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP3/daug-cc-pVDZ
 hartrees
Energy at 0K-622.760700
Energy at 298.15K-622.762716
HF Energy-622.024660
Nuclear repulsion energy179.968618
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 MP3/daug-cc-pVDZ
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' 1064 1064 0.00      
2 A2" 486 486 34.64      
3 E' 1371 1371 210.28      
3 E' 1371 1371 210.28      
4 E' 506 506 28.59      
4 E' 506 506 28.59      

Unscaled Zero Point Vibrational Energy (zpe) 2652.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2652.6 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 MP3/daug-cc-pVDZ
ABC
0.33187 0.33187 0.16593

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVDZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.000
O2 0.000 1.455 0.000
O3 1.260 -0.728 0.000
O4 -1.260 -0.728 0.000

Atom - Atom Distances (Å)
  S1 O2 O3 O4
S11.45511.45511.4551
O21.45512.52022.5202
O31.45512.52022.5202
O41.45512.52022.5202

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