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All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-1355.132742
Energy at 298.15K-1355.132993
HF Energy-1354.424332
Nuclear repulsion energy245.008390
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 MP2/cc-pVTZ
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 1174 1115 241.56      
2 A1 511 486 21.62      
3 A1 298 283 0.32      
4 B1 486 461 1.14      
5 B2 822 780 240.17      
6 B2 307 291 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 1798.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 1707.8 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 MP2/cc-pVTZ
ABC
0.11840 0.11456 0.05822

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

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 1.743
Cl3 0.000 1.427 -0.844
Cl4 0.000 -1.427 -0.844

Atom - Atom Distances (Å)
  C1 S2 Cl3 Cl4
C11.60641.73131.7313
S21.60642.95442.9544
Cl31.73132.95442.8536
Cl41.73132.95442.8536

picture of Thiophosgene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Cl3 124.498 S2 C1 Cl4 124.498
Cl3 C1 Cl4 111.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability