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: MP2=FULL/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-159.771695
Energy at 298.15K-159.772480
HF Energy-159.365489
Nuclear repulsion energy43.497946
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/LANL2DZ
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 944 890 0.18      
2 A1 398 375 25.41      
3 B2 1577 1486 637.63      

Unscaled Zero Point Vibrational Energy (zpe) 1459.2 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 1375.6 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/LANL2DZ
ABC
1.27976 0.28452 0.23277

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.454
O2 0.000 1.361 -0.454
O3 0.000 -1.361 -0.454

Atom - Atom Distances (Å)
  S1 O2 O3
S11.63581.6358
O21.63582.7219
O31.63582.7219

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 112.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability