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All results from a given calculation for SO2Cl2 (Sulfuryl chloride)

using model chemistry: CCSD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-1466.869006
Energy at 298.15K-1466.871087
Nuclear repulsion energy399.269573
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/6-31G*
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 1191 1124 169.06      
2 A1 568 537 118.52      
3 A1 405 382 0.11      
4 A1 210 198 0.02      
5 A2 272 257 0.00      
6 B1 610 576 316.02      
7 B1 383 361 0.08      
8 B2 1439 1359 193.44      
9 B2 361 341 10.70      

Unscaled Zero Point Vibrational Energy (zpe) 2719.0 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 2567.5 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/6-31G*
ABC
0.11332 0.07535 0.06262

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.503
O2 0.000 1.271 1.185
O3 0.000 -1.271 1.185
Cl4 1.569 0.000 -0.794
Cl5 -1.569 0.000 -0.794

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.44201.44202.03562.0356
O21.44202.54112.82712.8271
O31.44202.54112.82712.8271
Cl42.03562.82712.82713.1371
Cl52.03562.82712.82713.1371

picture of Sulfuryl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 123.553 O2 S1 Cl4 107.542
O2 S1 Cl5 107.542 O3 S1 Cl4 107.542
O3 S1 Cl5 107.542 Cl4 S1 Cl5 100.811
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability