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

using model chemistry: CISD/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/STO-3G
 hartrees
Energy at 0K-540.861173
Energy at 298.15K-540.861922
HF Energy-540.643575
Nuclear repulsion energy97.400254
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 CISD/STO-3G
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 1066 1066 9.05      
2 A1 432 432 10.24      
3 B2 1189 1189 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 1343.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1343.3 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 CISD/STO-3G
ABC
1.07633 0.32601 0.25022

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.495
O2 0.000 1.271 -0.495
O3 0.000 -1.271 -0.495

Atom - Atom Distances (Å)
  S1 O2 O3
S11.61121.6112
O21.61122.5428
O31.61122.5428

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 104.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability