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/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-547.936875
Energy at 298.15K-547.937815
HF Energy-547.286418
Nuclear repulsion energy107.799331
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/cc-pVTZ
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 1217 1145 28.84      
2 A1 536 504 33.23      
3 B2 1418 1334 192.33      

Unscaled Zero Point Vibrational Energy (zpe) 1585.1 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 1491.9 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/cc-pVTZ
ABC
1.95500 0.34388 0.29244

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.362
O2 0.000 1.235 -0.362
O3 0.000 -1.235 -0.362

Atom - Atom Distances (Å)
  S1 O2 O3
S11.43121.4312
O21.43122.4692
O31.43122.4692

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 119.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability