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

using model chemistry: CCSD=FULL/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/CEP-31G
 hartrees
Energy at 0K-41.369299
Energy at 298.15K-41.369946
HF Energy-41.021946
Nuclear repulsion energy30.100356
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 CCSD=FULL/CEP-31G
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 821 821 0.46      
2 A1 368 368 25.71      
3 B2 872 872 62.53      

Unscaled Zero Point Vibrational Energy (zpe) 1029.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1029.8 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 CCSD=FULL/CEP-31G
ABC
1.23573 0.28294 0.23023

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.462
O2 0.000 1.365 -0.462
O3 0.000 -1.365 -0.462

Atom - Atom Distances (Å)
  S1 O2 O3
S11.64791.6479
O21.64792.7294
O31.64792.7294

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 111.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability