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All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-1355.242416
Energy at 298.15K-1355.237228
HF Energy-1354.299371
Nuclear repulsion energy246.484227
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 HF/6-31G*
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 1260 1187 428.25      
2 A1 556 524 13.93      
3 A1 324 306 0.05      
4 B1 536 505 0.08      
5 B2 935 881 231.30      
6 B2 338 319 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 1974.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1860.2 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=FULL/6-31G*
ABC
0.11749 0.11503 0.05812

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.133
S2 0.000 0.000 1.740
Cl3 0.000 1.432 -0.842
Cl4 0.000 -1.432 -0.842

Atom - Atom Distances (Å)
  C1 S2 Cl3 Cl4
C11.60711.73251.7325
S21.60712.95262.9526
Cl31.73252.95262.8647
Cl41.73252.95262.8647

picture of Thiophosgene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Cl3 124.569 S2 C1 Cl4 124.569
Cl3 C1 Cl4 110.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability