return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CID/daug-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 CID/daug-cc-pVDZ
 hartrees
Energy at 0K-474.762960
Energy at 298.15K 
HF Energy-474.386768
Nuclear repulsion energy78.352319
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-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 3242 3242 23.07      
2 A1 1870 1870 439.94      
3 A1 1425 1425 0.37      
4 A1 884 884 19.21      
5 B1 779 779 75.20      
6 B1 410 410 5.75      
7 B2 3344 3344 2.34      
8 B2 961 961 1.21      
9 B2 356 356 1.96      

Unscaled Zero Point Vibrational Energy (zpe) 6635.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6635.1 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-pVDZ
ABC
9.47735 0.18644 0.18284

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.767
C2 0.000 0.000 -0.449
S3 0.000 0.000 1.120
H4 0.000 0.939 -2.313
H5 0.000 -0.939 -2.313

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31742.88691.08651.0865
C21.31741.56952.08672.0867
S32.88691.56953.55903.5590
H41.08652.08673.55901.8788
H51.08652.08673.55901.8788

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 120.160
C2 C1 H5 120.160 H4 C1 H5 119.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability