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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-474.542890
Energy at 298.15K 
HF Energy-474.288712
Nuclear repulsion energy76.608502
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 CCD/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 3152 3024 7.36      
2 A1 1815 1741 191.86      
3 A1 1460 1401 0.11      
4 A1 798 766 10.47      
5 B1 859 824 89.10      
6 B1 322 309 2.21      
7 B2 3235 3104 0.08      
8 B2 1021 980 0.23      
9 B2 299 287 3.40      

Unscaled Zero Point Vibrational Energy (zpe) 6479.9 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 6217.5 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 CCD/6-31G
ABC
9.60269 0.17778 0.17455

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.801
C2 0.000 0.000 -0.477
S3 0.000 0.000 1.150
H4 0.000 0.933 -2.367
H5 0.000 -0.933 -2.367

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.32412.95051.09141.0914
C21.32411.62652.10772.1077
S32.95051.62653.63813.6381
H41.09142.10773.63811.8665
H51.09142.10773.63811.8665

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 121.228
C2 C1 H5 121.228 H4 C1 H5 117.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability