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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-1466.890068
Energy at 298.15K-1466.892089
HF Energy-1466.073352
Nuclear repulsion energy397.855134
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=FULL/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 1213 1133 148.13      
2 A1 550 514 125.62      
3 A1 391 365 2.81      
4 A1 206 193 0.02      
5 A2 266 249 0.00      
6 B1 581 543 329.46      
7 B1 368 344 4.41      
8 B2 1469 1373 174.91      
9 B2 356 332 10.62      

Unscaled Zero Point Vibrational Energy (zpe) 2699.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2522.8 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=FULL/6-31G**
ABC
0.11226 0.07493 0.06224

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.510
O2 0.000 1.277 1.188
O3 0.000 -1.277 1.188
Cl4 1.572 0.000 -0.799
Cl5 -1.572 0.000 -0.799

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.44551.44552.04532.0453
O21.44552.55342.83662.8366
O31.44552.55342.83662.8366
Cl42.04532.83662.83663.1441
Cl52.04532.83662.83663.1441

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 124.069 O2 S1 Cl4 107.457
O2 S1 Cl5 107.457 O3 S1 Cl4 107.457
O3 S1 Cl5 107.457 Cl4 S1 Cl5 100.458
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability