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All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-1354.960188
Energy at 298.15K-1354.960372
HF Energy-1354.363184
Nuclear repulsion energy241.255507
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/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 1141 1103        
2 A1 486 470        
3 A1 293 283        
4 B1 465 450        
5 B2 795 769        
6 B2 300 290        

Unscaled Zero Point Vibrational Energy (zpe) 1740.1 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 1682.5 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 MP4/cc-pVDZ
ABC
0.11478 0.11109 0.05645

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.140
S2 0.000 0.000 1.770
Cl3 0.000 1.449 -0.857
Cl4 0.000 -1.449 -0.857

Atom - Atom Distances (Å)
  C1 S2 Cl3 Cl4
C11.62971.75921.7592
S21.62973.00023.0002
Cl31.75923.00022.8983
Cl41.75923.00022.8983

picture of Thiophosgene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Cl3 124.537 S2 C1 Cl4 124.537
Cl3 C1 Cl4 110.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability