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

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-547.958162
Energy at 298.15K-547.959089
HF Energy-547.289620
Nuclear repulsion energy107.403661
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/aug-cc-pVTZ
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 1185 1140 26.46      
2 A1 523 504 29.93      
3 B2 1374 1323 203.06      

Unscaled Zero Point Vibrational Energy (zpe) 1541.3 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 1483.3 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/aug-cc-pVTZ
ABC
1.91909 0.34249 0.29063

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.365
O2 0.000 1.235 -0.365
O3 0.000 -1.235 -0.365

Atom - Atom Distances (Å)
  S1 O2 O3
S11.43421.4342
O21.43422.4692
O31.43422.4692

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 118.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability