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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-474.951181
Energy at 298.15K 
HF Energy-474.418001
Nuclear repulsion energy78.410508
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 CCSD(T)/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 3164 3084        
2 A1 1796 1750        
3 A1 1390 1355        
4 A1 844 823        
5 B1 710 692        
6 B1 408 398        
7 B2 3255 3173        
8 B2 940 916        
9 B2 352 343        

Unscaled Zero Point Vibrational Energy (zpe) 6429.3 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 6267.3 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 CCSD(T)/cc-pVTZ
ABC
9.57165 0.18658 0.18301

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.766
C2 0.000 0.000 -0.450
S3 0.000 0.000 1.120
H4 0.000 0.935 -2.310
H5 0.000 -0.935 -2.310

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31682.88611.08151.0815
C21.31681.56922.08232.0823
S32.88611.56923.55503.5550
H41.08152.08233.55501.8695
H51.08152.08233.55501.8695

picture of Thioketene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 180.000 C2 C1 H4 120.192
C2 C1 H5 120.192 H4 C1 H5 119.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability