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

using model chemistry: QCISD(T)=FULL/aug-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 QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-547.803179
Energy at 298.15K 
HF Energy-547.196035
Nuclear repulsion energy103.697289
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 QCISD(T)=FULL/aug-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 1038 1007        
2 A1 470 455        
3 B2 1210 1173        

Unscaled Zero Point Vibrational Energy (zpe) 1358.2 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 1317.6 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 QCISD(T)=FULL/aug-cc-pVDZ
ABC
1.74934 0.32144 0.27154

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.388
O2 0.000 1.280 -0.388
O3 0.000 -1.280 -0.388

Atom - Atom Distances (Å)
  S1 O2 O3
S11.49731.4973
O21.49732.5608
O31.49732.5608

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 117.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability