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

using model chemistry: MP4=FULL/6-311G**

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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-857.444936
Energy at 298.15K-857.444590
HF Energy-857.002744
Nuclear repulsion energy70.906251
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 MP4=FULL/6-311G**
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 528 508        

Unscaled Zero Point Vibrational Energy (zpe) 263.9 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 253.7 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 MP4=FULL/6-311G**
B
0.24497

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.046
Cl2 0.000 0.000 0.984

Atom - Atom Distances (Å)
  S1 Cl2
S12.0298
Cl22.0298

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