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

using model chemistry: MP3/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 MP3/STO-3G
 hartrees
Energy at 0K-540.868314
Energy at 298.15K-540.869104
HF Energy-540.639841
Nuclear repulsion energy96.842535
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 MP3/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 1069 955 24.59      
2 A1 438 391 6.72      
3 B2 1755 1568 958.38      

Unscaled Zero Point Vibrational Energy (zpe) 1630.5 cm-1
Scaled (by 0.8936) Zero Point Vibrational Energy (zpe) 1457.0 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 MP3/STO-3G
ABC
0.98005 0.33610 0.25027

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.519
O2 0.000 1.252 -0.519
O3 0.000 -1.252 -0.519

Atom - Atom Distances (Å)
  S1 O2 O3
S11.62591.6259
O21.62592.5043
O31.62592.5043

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 100.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability