return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SO2 (Sulfur dioxide)

using model chemistry: MP3/TZVP

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/TZVP
 hartrees
Energy at 0K-547.770336
Energy at 298.15K-547.771273
HF Energy-547.237214
Nuclear repulsion energy107.141635
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/TZVP
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 1231 1151 40.92      
2 A1 530 495 46.20      
3 B2 1417 1325 239.53      

Unscaled Zero Point Vibrational Energy (zpe) 1588.6 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1485.7 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 MP3/TZVP
ABC
1.86348 0.34336 0.28994

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.376
O2 0.000 1.239 -0.376
O3 0.000 -1.239 -0.376

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44931.4493
O21.44932.4777
O31.44932.4777

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 117.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability