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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-1466.851604
Energy at 298.15K-1466.853621
HF Energy-1466.073040
Nuclear repulsion energy397.597467
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**
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 1208 1131 148.02      
2 A1 549 515 125.62      
3 A1 390 366 2.69      
4 A1 206 193 0.02      
5 A2 265 249 0.00      
6 B1 581 545 329.16      
7 B1 368 345 4.27      
8 B2 1463 1370 175.09      
9 B2 356 333 10.62      

Unscaled Zero Point Vibrational Energy (zpe) 2693.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2522.3 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**
ABC
0.11213 0.07482 0.06217

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.510
O2 0.000 1.278 1.188
O3 0.000 -1.278 1.188
Cl4 1.573 0.000 -0.799
Cl5 -1.573 0.000 -0.799

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.44661.44662.04652.0465
O21.44662.55582.83832.8383
O31.44662.55582.83832.8383
Cl42.04652.83832.83833.1462
Cl52.04652.83832.83833.1462

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 124.103 O2 S1 Cl4 107.445
O2 S1 Cl5 107.445 O3 S1 Cl4 107.445
O3 S1 Cl5 107.445 Cl4 S1 Cl5 100.471
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability