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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-547.722883
Energy at 298.15K-547.723756
HF Energy-547.169356
Nuclear repulsion energy104.198212
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 QCISD(T)/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 1052 1002        
2 A1 487 465        
3 B2 1243 1185        

Unscaled Zero Point Vibrational Energy (zpe) 1391.0 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 1325.7 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 QCISD(T)/cc-pVDZ
ABC
1.79824 0.32279 0.27367

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.383
O2 0.000 1.278 -0.383
O3 0.000 -1.278 -0.383

Atom - Atom Distances (Å)
  S1 O2 O3
S11.48961.4896
O21.48962.5554
O31.48962.5554

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 118.135
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability