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: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-547.634200
Energy at 298.15K-547.635145
HF Energy-547.177565
Nuclear repulsion energy106.793343
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 CID/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 1228 1134 37.72      
2 A1 543 502 44.45      
3 B2 1418 1310 202.46      

Unscaled Zero Point Vibrational Energy (zpe) 1594.3 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 1473.1 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 CID/cc-pVDZ
ABC
1.88597 0.33922 0.28751

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.374
O2 0.000 1.246 -0.374
O3 0.000 -1.246 -0.374

Atom - Atom Distances (Å)
  S1 O2 O3
S11.45341.4534
O21.45342.4928
O31.45342.4928

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 118.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability