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 SO2 (Sulfur dioxide)

using model chemistry: CCSD/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/STO-3G
 hartrees
Energy at 0K-540.882322
Energy at 298.15K-540.883019
HF Energy-540.637073
Nuclear repulsion energy95.851173
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/STO-3G
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 963 963 21.18      
2 A1 409 409 6.77      
3 B2 1119 1119 42.50      

Unscaled Zero Point Vibrational Energy (zpe) 1245.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1245.7 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/STO-3G
ABC
1.01062 0.32058 0.24337

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.511
O2 0.000 1.282 -0.511
O3 0.000 -1.282 -0.511

Atom - Atom Distances (Å)
  S1 O2 O3
S11.63921.6392
O21.63922.5642
O31.63922.5642

picture of Sulfur dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 102.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability