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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-474.848858
Energy at 298.15K 
HF Energy-474.400007
Nuclear repulsion energy78.264842
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)/TZVP
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 3173 3054        
2 A1 1796 1728        
3 A1 1415 1361        
4 A1 835 804        
5 B1 682 657        
6 B1 355 342        
7 B2 3266 3143        
8 B2 950 914        
9 B2 340 327        

Unscaled Zero Point Vibrational Energy (zpe) 6405.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 6165.1 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 CCSD(T)/TZVP
ABC
9.58360 0.18587 0.18233

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.769
C2 0.000 0.000 -0.451
S3 0.000 0.000 1.122
H4 0.000 0.934 -2.316
H5 0.000 -0.934 -2.316

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31712.89071.08301.0830
C21.31711.57362.08592.0859
S32.89071.57363.56323.5632
H41.08302.08593.56321.8683
H51.08302.08593.56321.8683

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 120.390
C2 C1 H5 120.390 H4 C1 H5 119.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability