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

using model chemistry: CISD/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 CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-547.695369
Energy at 298.15K 
HF Energy-547.205787
Nuclear repulsion energy106.185702
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 CISD/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 1194 1194 32.25      
2 A1 525 525 35.04      
3 B2 1362 1362 244.00      

Unscaled Zero Point Vibrational Energy (zpe) 1540.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1540.2 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 CISD/daug-cc-pVDZ
ABC
1.84538 0.33642 0.28455

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.378
O2 0.000 1.252 -0.378
O3 0.000 -1.252 -0.378

Atom - Atom Distances (Å)
  S1 O2 O3
S11.46211.4621
O21.46212.5031
O31.46212.5031

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 117.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability