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All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-1354.911312
Energy at 298.15K-1354.911534
HF Energy-1354.298048
Nuclear repulsion energy243.146799
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 MP4=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1150 1106        
2 A1 500 481        
3 A1 303 292        
4 B1 480 461        
5 B2 820 788        
6 B2 311 299        

Unscaled Zero Point Vibrational Energy (zpe) 1781.8 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1713.4 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 MP4=FULL/6-31G*
ABC
0.11608 0.11331 0.05734

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.135
S2 0.000 0.000 1.753
Cl3 0.000 1.441 -0.849
Cl4 0.000 -1.441 -0.849

Atom - Atom Distances (Å)
  C1 S2 Cl3 Cl4
C11.61791.74461.7446
S21.61792.97382.9738
Cl31.74462.97382.8821
Cl41.74462.97382.8821

picture of Thiophosgene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Cl3 124.310 S2 C1 Cl4 124.310
Cl3 C1 Cl4 111.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability