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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CID/daug-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 CID/daug-cc-pVTZ
 hartrees
Energy at 0K-474.864858
Energy at 298.15K 
HF Energy-474.420408
Nuclear repulsion energy79.270082
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 CID/daug-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 3250 3250 26.11      
2 A1 1885 1885 462.59      
3 A1 1441 1441 0.39      
4 A1 893 893 20.20      
5 B1 793 793 74.75      
6 B1 440 440 6.63      
7 B2 3342 3342 3.84      
8 B2 978 978 0.99      
9 B2 376 376 1.97      

Unscaled Zero Point Vibrational Energy (zpe) 6698.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6698.3 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 CID/daug-cc-pVTZ
ABC
9.68532 0.19088 0.18719

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.746
C2 0.000 0.000 -0.445
S3 0.000 0.000 1.107
H4 0.000 0.929 -2.286
H5 0.000 -0.929 -2.286

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.30092.85291.07481.0748
C21.30091.55202.06222.0622
S32.85291.55203.51793.5179
H41.07482.06223.51791.8585
H51.07482.06223.51791.8585

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 120.165
C2 C1 H5 120.165 H4 C1 H5 119.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability