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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-1466.229994
Energy at 298.15K-1466.230831
Nuclear repulsion energy346.117421
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 1065 1019 131.80      
2 A1 426 407 80.38      
3 A1 212 203 10.96      
4 A1 111 106 0.24      
5 A2 157 150 0.00      
6 B1 384 367 206.08      
7 B1 210 201 8.67      
8 B2 1240 1187 282.05      
9 B2 215 205 8.72      

Unscaled Zero Point Vibrational Energy (zpe) 2009.5 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1922.7 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
0.08335 0.05747 0.04516

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 0.648
O2 0.000 1.383 1.400
O3 0.000 -1.383 1.400
Cl4 1.822 0.000 -0.964
Cl5 -1.822 0.000 -0.964

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.57441.57442.43242.4324
O21.57442.76563.28963.2896
O31.57442.76563.28963.2896
Cl42.43243.28963.28963.6441
Cl52.43243.28963.28963.6441

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 122.870 O2 S1 Cl4 108.467
O2 S1 Cl5 108.467 O3 S1 Cl4 108.467
O3 S1 Cl5 108.467 Cl4 S1 Cl5 97.024
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability