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

using model chemistry: CCSD=FULL/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 CCSD=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-547.777253
Energy at 298.15K 
HF Energy-547.202725
Nuclear repulsion energy105.040689
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/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 1125 1125 23.66      
2 A1 499 499 29.11      
3 B2 1291 1291 202.25      

Unscaled Zero Point Vibrational Energy (zpe) 1457.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1457.5 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/daug-cc-pVDZ
ABC
1.80638 0.32918 0.27844

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.382
O2 0.000 1.265 -0.382
O3 0.000 -1.265 -0.382

Atom - Atom Distances (Å)
  S1 O2 O3
S11.47801.4780
O21.47802.5305
O31.47802.5305

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 117.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability