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

using model chemistry: MP2/daug-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 MP2/daug-cc-pVDZ
 hartrees
Energy at 0K-547.772570
Energy at 298.15K-547.773420
HF Energy-547.195208
Nuclear repulsion energy103.167191
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/daug-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 1022 1022 11.88 41.96 0.11 0.20
2 A1 463 463 21.73 3.74 0.57 0.72
3 B2 1207 1207 112.09 16.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1346.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1346.2 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/daug-cc-pVDZ
ABC
1.77410 0.31583 0.26810

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.385
O2 0.000 1.292 -0.385
O3 0.000 -1.292 -0.385

Atom - Atom Distances (Å)
  S1 O2 O3
S11.50421.5042
O21.50422.5834
O31.50422.5834

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 118.345
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability