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All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: MP2/aug-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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-1354.949328
Energy at 298.15K-1354.949553
HF Energy-1354.373057
Nuclear repulsion energy242.749528
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/aug-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 1167 1119 235.94      
2 A1 504 483 23.77      
3 A1 298 286 0.26      
4 B1 465 446 1.84      
5 B2 803 770 232.52      
6 B2 308 295 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 1772.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1699.9 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/aug-cc-pVDZ
ABC
0.11618 0.11250 0.05715

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.138
S2 0.000 0.000 1.759
Cl3 0.000 1.440 -0.852
Cl4 0.000 -1.440 -0.852

Atom - Atom Distances (Å)
  C1 S2 Cl3 Cl4
C11.62011.74811.7481
S21.62012.98162.9816
Cl31.74812.98162.8808
Cl41.74812.98162.8808

picture of Thiophosgene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Cl3 124.513 S2 C1 Cl4 124.513
Cl3 C1 Cl4 110.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability