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All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-1354.974482
Energy at 298.15K-1354.974694
HF Energy-1354.364007
Nuclear repulsion energy242.168895
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)=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 A1 1156 1113        
2 A1 498 480        
3 A1 295 284        
4 B1 468 451        
5 B2 817 787        
6 B2 303 292        

Unscaled Zero Point Vibrational Energy (zpe) 1768.5 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1703.5 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)=FULL/cc-pVDZ
ABC
0.11524 0.11231 0.05688

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

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 1.760
Cl3 0.000 1.446 -0.853
Cl4 0.000 -1.446 -0.853

Atom - Atom Distances (Å)
  C1 S2 Cl3 Cl4
C11.62311.75251.7525
S21.62312.98642.9864
Cl31.75252.98642.8924
Cl41.75252.98642.8924

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 111.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability