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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-1467.008206
Energy at 298.15K-1467.010217
HF Energy-1466.180079
Nuclear repulsion energy397.785728
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 MP2/6-311G*
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 1217 1157 166.14      
2 A1 544 517 136.57      
3 A1 381 362 4.46      
4 A1 208 198 0.00      
5 A2 270 256 0.00      
6 B1 570 542 348.26      
7 B1 365 347 9.84      
8 B2 1482 1408 194.76      
9 B2 357 340 10.96      

Unscaled Zero Point Vibrational Energy (zpe) 2696.8 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2562.8 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 MP2/6-311G*
ABC
0.11247 0.07473 0.06177

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.514
O2 0.000 1.268 1.187
O3 0.000 -1.268 1.187
Cl4 1.576 0.000 -0.801
Cl5 -1.576 0.000 -0.801

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.43581.43582.05262.0526
O21.43582.53672.83622.8362
O31.43582.53672.83622.8362
Cl42.05262.83622.83623.1525
Cl52.05262.83622.83623.1525

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 124.109 O2 S1 Cl4 107.468
O2 S1 Cl5 107.468 O3 S1 Cl4 107.468
O3 S1 Cl5 107.468 Cl4 S1 Cl5 100.335
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability