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

using model chemistry: QCISD(T)=FULL/aug-cc-pV(T+d)Z

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-pV(T+d)Z
 hartrees
Energy at 0K-548.140314
Energy at 298.15K 
HF Energy-547.305378
Nuclear repulsion energy107.688065
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-pV(T+d)Z
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 1152 1152        
2 A1 510 510        
3 B2 1364 1364        

Unscaled Zero Point Vibrational Energy (zpe) 1512.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1512.6 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-pV(T+d)Z
ABC
1.98307 0.34155 0.29137

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.365
O2 0.000 1.242 -0.365
O3 0.000 -1.242 -0.365

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44031.4403
O21.44032.4842
O31.44032.4842

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 119.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability