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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-1466.914568
Energy at 298.15K-1466.916681
HF Energy-1466.085042
Nuclear repulsion energy400.301956
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 MP3=FULL/6-31+G**
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 1230 1146 204.32      
2 A1 574 534 122.71      
3 A1 403 375 0.14      
4 A1 210 196 0.02      
5 A2 276 257 0.00      
6 B1 608 566 324.22      
7 B1 387 361 0.61      
8 B2 1469 1368 251.06      
9 B2 361 336 9.13      

Unscaled Zero Point Vibrational Energy (zpe) 2758.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2569.8 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 MP3=FULL/6-31+G**
ABC
0.11423 0.07559 0.06269

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.501
O2 0.000 1.263 1.186
O3 0.000 -1.263 1.186
Cl4 1.575 0.000 -0.794
Cl5 -1.575 0.000 -0.794

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.43651.43652.03922.0392
O21.43652.52502.82782.8278
O31.43652.52502.82782.8278
Cl42.03922.82782.82783.1503
Cl52.03922.82782.82783.1503

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 123.020 O2 S1 Cl4 107.634
O2 S1 Cl5 107.634 O3 S1 Cl4 107.634
O3 S1 Cl5 107.634 Cl4 S1 Cl5 101.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability