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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-1467.141669
Energy at 298.15K-1467.143772
HF Energy-1466.156504
Nuclear repulsion energy402.531969
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 MP2/6-31G(2df,p)
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 1228 1160 126.02      
2 A1 568 536 106.01      
3 A1 411 388 0.72      
4 A1 212 200 0.02      
5 A2 271 256 0.00      
6 B1 591 558 312.33      
7 B1 386 365 2.17      
8 B2 1486 1404 133.52      
9 B2 358 338 4.81      

Unscaled Zero Point Vibrational Energy (zpe) 2755.4 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2602.5 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 MP2/6-31G(2df,p)
ABC
0.11397 0.07728 0.06366

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.512
O2 0.000 1.258 1.181
O3 0.000 -1.258 1.181
Cl4 1.548 0.000 -0.796
Cl5 -1.548 0.000 -0.796

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.42481.42482.02632.0263
O21.42482.51602.80822.8082
O31.42482.51602.80822.8082
Cl42.02632.80822.80823.0952
Cl52.02632.80822.80823.0952

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 124.000 O2 S1 Cl4 107.641
O2 S1 Cl5 107.641 O3 S1 Cl4 107.641
O3 S1 Cl5 107.641 Cl4 S1 Cl5 99.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability