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All results from a given calculation for SCl (sulfur monochloride)

using model chemistry: MP3=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-857.278444
Energy at 298.15K-857.278113
HF Energy-857.002266
Nuclear repulsion energy70.949110
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 MP3=FULL/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 551 518 27.12      

Unscaled Zero Point Vibrational Energy (zpe) 275.7 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 259.2 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 MP3=FULL/cc-pVDZ
B
0.24524

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.045
Cl2 0.000 0.000 0.984

Atom - Atom Distances (Å)
  S1 Cl2
S12.0287
Cl22.0287

picture of sulfur monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability