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All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-1355.207516
Energy at 298.15K-1355.207733
HF Energy-1354.423843
Nuclear repulsion energy243.934397
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 QCISD(T)/cc-pVTZ
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 1150 1091        
2 A1 501 475        
3 A1 292 277        
4 B1 474 450        
5 B2 816 775        
6 B2 302 286        

Unscaled Zero Point Vibrational Energy (zpe) 1767.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1676.7 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 QCISD(T)/cc-pVTZ
ABC
0.11701 0.11388 0.05771

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.137
S2 0.000 0.000 1.748
Cl3 0.000 1.435 -0.847
Cl4 0.000 -1.435 -0.847

Atom - Atom Distances (Å)
  C1 S2 Cl3 Cl4
C11.61151.73971.7397
S21.61152.96522.9652
Cl31.73972.96522.8706
Cl41.73972.96522.8706

picture of Thiophosgene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Cl3 124.412 S2 C1 Cl4 124.412
Cl3 C1 Cl4 111.176
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability