return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-544.693487
Energy at 298.15K-544.694274
HF Energy-544.247955
Nuclear repulsion energy94.841889
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 MP4/3-21G
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 913 885        
2 A1 410 398        
3 B2 1382 1340        

Unscaled Zero Point Vibrational Energy (zpe) 1352.2 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 1311.4 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 MP4/3-21G
ABC
1.43000 0.27080 0.22768

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.429
O2 0.000 1.395 -0.429
O3 0.000 -1.395 -0.429

Atom - Atom Distances (Å)
  S1 O2 O3
S11.63801.6380
O21.63802.7900
O31.63802.7900

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 116.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability