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All results from a given calculation for SO2 (Sulfur dioxide)

using model chemistry: CCSD=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-544.639350
Energy at 298.15K-544.640128
HF Energy-544.262319
Nuclear repulsion energy97.897596
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=FULL/3-21G
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 917 917 0.26      
2 A1 429 429 28.01      
3 B2 1080 1080 14.10      

Unscaled Zero Point Vibrational Energy (zpe) 1212.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1212.6 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 CCSD=FULL/3-21G
ABC
1.38734 0.29771 0.24511

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.436
O2 0.000 1.330 -0.436
O3 0.000 -1.330 -0.436

Atom - Atom Distances (Å)
  S1 O2 O3
S11.59061.5906
O21.59062.6609
O31.59062.6609

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 113.533
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability