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

using model chemistry: MP2=FULL/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-1467.706337
Energy at 298.15K-1467.708516
Nuclear repulsion energy405.747509
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/cc-pV(T+d)Z
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 1243 1179 141.57      
2 A1 576 546 108.47      
3 A1 420 398 0.54      
4 A1 217 206 0.06      
5 A2 282 267 0.00      
6 B1 599 568 320.96      
7 B1 397 377 2.36      
8 B2 1496 1419 152.59      
9 B2 368 349 4.77      

Unscaled Zero Point Vibrational Energy (zpe) 2798.6 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 2653.4 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/cc-pV(T+d)Z
ABC
0.11602 0.07842 0.06471

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.502
O2 0.000 1.249 1.172
O3 0.000 -1.249 1.172
Cl4 1.536 0.000 -0.788
Cl5 -1.536 0.000 -0.788

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.41711.41712.00632.0063
O21.41712.49762.78592.7859
O31.41712.49762.78592.7859
Cl42.00632.78592.78593.0728
Cl52.00632.78592.78593.0728

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 123.587 O2 S1 Cl4 107.695
O2 S1 Cl5 107.695 O3 S1 Cl4 107.695
O3 S1 Cl5 107.695 Cl4 S1 Cl5 99.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability