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

using model chemistry: MP3=FULL/aug-cc-pV(T+d)Z

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=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-623.203781
Energy at 298.15K 
HF Energy-622.175353
Nuclear repulsion energy186.092316
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=FULL/aug-cc-pV(T+d)Z
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' 1166 1166 0.00      
2 A2" 533 533 39.94      
3 E' 1496 1496 230.67      
3 E' 1496 1496 230.67      
4 E' 555 555 31.97      
4 E' 555 555 31.97      

Unscaled Zero Point Vibrational Energy (zpe) 2900.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2900.6 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=FULL/aug-cc-pV(T+d)Z
ABC
0.35484 0.35484 0.17742

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pV(T+d)Z

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.000
O2 0.000 1.407 0.000
O3 1.219 -0.704 0.000
O4 -1.219 -0.704 0.000

Atom - Atom Distances (Å)
  S1 O2 O3 O4
S11.40721.40721.4072
O21.40722.43732.4373
O31.40722.43732.4373
O41.40722.43732.4373

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