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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-1467.348420
Energy at 298.15K-1467.350554
HF Energy-1466.302099
Nuclear repulsion energy404.356416
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/Def2TZVPP
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 1231 1172 144.93      
2 A1 568 540 109.46      
3 A1 413 393 0.75      
4 A1 214 203 0.07      
5 A2 279 265 0.00      
6 B1 591 563 318.87      
7 B1 391 372 3.18      
8 B2 1481 1410 163.14      
9 B2 365 348 4.78      

Unscaled Zero Point Vibrational Energy (zpe) 2766.9 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2632.7 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/Def2TZVPP
ABC
0.11544 0.07776 0.06423

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.510
O2 0.000 1.261 1.182
O3 0.000 -1.261 1.182
Cl4 1.550 0.000 -0.796
Cl5 -1.550 0.000 -0.796

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.42871.42872.02712.0271
O21.42872.52162.81172.8117
O31.42872.52162.81172.8117
Cl42.02712.81172.81173.1010
Cl52.02712.81172.81173.1010

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 123.884 O2 S1 Cl4 107.638
O2 S1 Cl5 107.638 O3 S1 Cl4 107.638
O3 S1 Cl5 107.638 Cl4 S1 Cl5 99.789
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability