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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CID/6-31G*

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/6-31G*
 hartrees
Energy at 0K-474.705031
Energy at 298.15K 
HF Energy-474.355096
Nuclear repulsion energy78.926577
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/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 3266 3017 19.69      
2 A1 1912 1766 358.11      
3 A1 1464 1353 0.13      
4 A1 897 829 21.06      
5 B1 802 740 91.95      
6 B1 429 396 1.66      
7 B2 3354 3098 1.57      
8 B2 1005 929 0.01      
9 B2 371 342 1.40      

Unscaled Zero Point Vibrational Energy (zpe) 6749.5 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 6234.6 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/6-31G*
ABC
9.66040 0.18920 0.18556

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.752
C2 0.000 0.000 -0.446
S3 0.000 0.000 1.112
H4 0.000 0.930 -2.303
H5 0.000 -0.930 -2.303

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.30612.86421.08121.0812
C21.30611.55812.07682.0768
S32.86421.55813.53933.5393
H41.08122.07683.53931.8609
H51.08122.07683.53931.8609

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 120.617
C2 C1 H5 120.617 H4 C1 H5 118.766
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability