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: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-622.150711
Energy at 298.15K-622.151844
HF Energy-621.624173
Nuclear repulsion energy159.216178
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 QCISD/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' 685 660 0.00      
2 A2" 258 248 25.52      
3 E' 791 763 33.04      
3 E' 791 763 33.05      
4 E' 326 314 13.85      
4 E' 326 314 13.85      

Unscaled Zero Point Vibrational Energy (zpe) 1588.9 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1531.1 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 QCISD/6-31G
ABC
0.25974 0.25974 0.12987

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.645 0.000
O3 1.424 -0.822 0.000
O4 -1.424 -0.822 0.000

Atom - Atom Distances (Å)
  S1 O2 O3 O4
S11.64471.64471.6447
O21.64472.84872.8487
O31.64472.84872.8487
O41.64472.84872.8487

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