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All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: QCISD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-1354.987438
Energy at 298.15K-1354.987643
HF Energy-1354.377361
Nuclear repulsion energy242.326446
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)/TZVP
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 1133 1091        
2 A1 494 476        
3 A1 295 285        
4 B1 465 448        
5 B2 802 772        
6 B2 307 296        

Unscaled Zero Point Vibrational Energy (zpe) 1748.0 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1683.7 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)/TZVP
ABC
0.11487 0.11293 0.05695

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.139
S2 0.000 0.000 1.755
Cl3 0.000 1.449 -0.850
Cl4 0.000 -1.449 -0.850

Atom - Atom Distances (Å)
  C1 S2 Cl3 Cl4
C11.61561.75451.7545
S21.61562.98112.9811
Cl31.75452.98112.8972
Cl41.75452.98112.8972

picture of Thiophosgene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Cl3 124.347 S2 C1 Cl4 124.347
Cl3 C1 Cl4 111.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability