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

using model chemistry: CID/daug-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 CID/daug-cc-pVTZ
 hartrees
Energy at 0K-547.872423
Energy at 298.15K 
HF Energy-547.293746
Nuclear repulsion energy108.968612
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 CID/daug-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 1288 1288 39.58      
2 A1 562 562 38.49      
3 B2 1484 1484 263.90      

Unscaled Zero Point Vibrational Energy (zpe) 1667.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1667.1 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 CID/daug-cc-pVTZ
ABC
1.97998 0.35231 0.29909

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-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 1.223 -0.365
O3 0.000 -1.223 -0.365

Atom - Atom Distances (Å)
  S1 O2 O3
S11.42421.4242
O21.42422.4460
O31.42422.4460

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 118.357
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability