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(T+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(T+d)Z
 hartrees
Energy at 0K-548.112781
Energy at 298.15K 
HF Energy-547.302052
Nuclear repulsion energy107.971410
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(T+d)Z
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 1177 1128        
2 A1 523 502        
3 B2 1396 1339        

Unscaled Zero Point Vibrational Energy (zpe) 1547.9 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 1484.6 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(T)=FULL/cc-pV(T+d)Z
ABC
2.01986 0.34205 0.29251

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.361
O2 0.000 1.241 -0.361
O3 0.000 -1.241 -0.361

Atom - Atom Distances (Å)
  S1 O2 O3
S11.43621.4362
O21.43622.4824
O31.43622.4824

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 119.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability