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All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: CCSD(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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-1355.206699
Energy at 298.15K-1355.206921
HF Energy-1354.423904
Nuclear repulsion energy244.043726
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 CCSD(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 1151 1122        
2 A1 503 490        
3 A1 293 286        
4 B1 475 463        
5 B2 821 800        
6 B2 302 295        

Unscaled Zero Point Vibrational Energy (zpe) 1772.2 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1727.5 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 CCSD(T)/cc-pVTZ
ABC
0.11708 0.11401 0.05776

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.136
S2 0.000 0.000 1.747
Cl3 0.000 1.435 -0.846
Cl4 0.000 -1.435 -0.846

Atom - Atom Distances (Å)
  C1 S2 Cl3 Cl4
C11.61121.73871.7387
S21.61122.96372.9637
Cl31.73872.96372.8697
Cl41.73872.96372.8697

picture of Thiophosgene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Cl3 124.388 S2 C1 Cl4 124.388
Cl3 C1 Cl4 111.225
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability