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All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: QCISD(T)/cc-pV(T+d)Z

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-pV(T+d)Z
 hartrees
Energy at 0K-1355.215820
Energy at 298.15K-1355.216043
HF Energy-1354.428616
Nuclear repulsion energy244.416531
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-pV(T+d)Z
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 1150        
2 A1 503 503        
3 A1 293 293        
4 B1 477 477        
5 B2 817 817        
6 B2 302 302        

Unscaled Zero Point Vibrational Energy (zpe) 1770.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1770.8 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-pV(T+d)Z
ABC
0.11745 0.11435 0.05794

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

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 1.744
Cl3 0.000 1.433 -0.845
Cl4 0.000 -1.433 -0.845

Atom - Atom Distances (Å)
  C1 S2 Cl3 Cl4
C11.60841.73621.7362
S21.60842.95932.9593
Cl31.73622.95932.8651
Cl41.73622.95932.8651

picture of Thiophosgene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Cl3 124.402 S2 C1 Cl4 124.402
Cl3 C1 Cl4 111.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability