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: CCSD(T)/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 CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-474.815602
Energy at 298.15K 
HF Energy-474.379459
Nuclear repulsion energy77.550581
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-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 3167 3100        
2 A1 1803 1765        
3 A1 1381 1352        
4 A1 837 819        
5 B1 678 664        
6 B1 391 383        
7 B2 3270 3200        
8 B2 938 918        
9 B2 346 339        

Unscaled Zero Point Vibrational Energy (zpe) 6405.0 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 6269.2 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-pVDZ
ABC
9.31547 0.18258 0.17907

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.786
C2 0.000 0.000 -0.453
S3 0.000 0.000 1.132
H4 0.000 0.948 -2.337
H5 0.000 -0.948 -2.337

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.33262.91751.09641.0964
C21.33261.58492.10912.1091
S32.91751.58493.59623.5962
H41.09642.10913.59621.8950
H51.09642.10913.59621.8950

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 120.208
C2 C1 H5 120.208 H4 C1 H5 119.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability