return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-622.942440
Energy at 298.15K-622.944517
HF Energy-622.051184
Nuclear repulsion energy184.215159
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/6-311G**
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' 1130 1130 0.00      
2 A2" 498 498 55.44      
3 E' 1459 1459 248.50      
3 E' 1459 1459 248.50      
4 E' 534 534 40.95      
4 E' 534 534 40.95      

Unscaled Zero Point Vibrational Energy (zpe) 2807.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2807.6 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/6-311G**
ABC
0.34771 0.34771 0.17386

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.000
O2 0.000 1.422 0.000
O3 1.231 -0.711 0.000
O4 -1.231 -0.711 0.000

Atom - Atom Distances (Å)
  S1 O2 O3 O4
S11.42151.42151.4215
O21.42152.46212.4621
O31.42152.46212.4621
O41.42152.46212.4621

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