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(T)=FULL/cc-pV(D+d)Z

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(T)=FULL/cc-pV(D+d)Z
 hartrees
Energy at 0K-547.806842
Energy at 298.15K 
HF Energy-547.204411
Nuclear repulsion energy106.424927
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(T)=FULL/cc-pV(D+d)Z
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/cc-pV(D+d)Z
ABC
1.96851 0.33203 0.28411

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.366
O2 0.000 1.260 -0.366
O3 0.000 -1.260 -0.366

Atom - Atom Distances (Å)
  S1 O2 O3
S11.45691.4569
O21.45692.5196
O31.45692.5196

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 119.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability