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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CCSD(T)/cc-pVQZ

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-pVQZ
 hartrees
Energy at 0K-474.991130
Energy at 298.15K 
HF Energy-474.427745
Nuclear repulsion energy78.635409
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-pVQZ
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 3160 3064        
2 A1 1800 1746        
3 A1 1387 1345        
4 A1 847 821        
5 B1 711 690        
6 B1 407 395        
7 B2 3254 3155        
8 B2 938 910        
9 B2 351 341        

Unscaled Zero Point Vibrational Energy (zpe) 6427.8 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 6233.1 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)/cc-pVQZ
ABC
9.57635 0.18772 0.18411

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.761
C2 0.000 0.000 -0.447
S3 0.000 0.000 1.116
H4 0.000 0.935 -2.305
H5 0.000 -0.935 -2.305

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31392.87731.08111.0811
C21.31391.56342.07942.0794
S32.87731.56343.54633.5463
H41.08112.07943.54631.8691
H51.08112.07943.54631.8691

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 120.187
C2 C1 H5 120.187 H4 C1 H5 119.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability