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

using model chemistry: MP2=FULL/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/CEP-121G
 hartrees
Energy at 0K-41.443036
Energy at 298.15K-41.443818
HF Energy-41.031297
Nuclear repulsion energy30.171453
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 MP2=FULL/CEP-121G
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 943 889 1.13      
2 A1 387 365 23.86      
3 B2 1543 1455 363.01      

Unscaled Zero Point Vibrational Energy (zpe) 1436.6 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 1354.3 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 MP2=FULL/CEP-121G
ABC
1.28779 0.28106 0.23071

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.452
O2 0.000 1.369 -0.452
O3 0.000 -1.369 -0.452

Atom - Atom Distances (Å)
  S1 O2 O3
S11.64121.6412
O21.64122.7386
O31.64122.7386

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 113.089
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability