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All results from a given calculation for Cl2CS (Thiophosgene)

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

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-pVDZ
 hartrees
Energy at 0K-1354.956021
Energy at 298.15K-1354.956224
HF Energy-1354.363761
Nuclear repulsion energy241.833217
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-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 A1 1152 1098        
2 A1 495 472        
3 A1 294 280        
4 B1 466 444        
5 B2 811 773        
6 B2 302 288        

Unscaled Zero Point Vibrational Energy (zpe) 1760.6 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 1678.0 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-pVDZ
ABC
0.11497 0.11196 0.05672

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.138
S2 0.000 0.000 1.763
Cl3 0.000 1.448 -0.854
Cl4 0.000 -1.448 -0.854

Atom - Atom Distances (Å)
  C1 S2 Cl3 Cl4
C11.62461.75531.7553
S21.62462.99072.9907
Cl31.75532.99072.8959
Cl41.75532.99072.8959

picture of Thiophosgene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Cl3 124.421 S2 C1 Cl4 124.421
Cl3 C1 Cl4 111.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability