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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-474.828348
Energy at 298.15K 
HF Energy-474.391026
Nuclear repulsion energy78.168702
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)/6-311G*
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 3140 3023        
2 A1 1802 1734        
3 A1 1408 1355        
4 A1 841 810        
5 B1 701 675        
6 B1 376 362        
7 B2 3231 3110        
8 B2 966 930        
9 B2 347 334        

Unscaled Zero Point Vibrational Energy (zpe) 6406.2 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 6166.6 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)/6-311G*
ABC
9.52849 0.18543 0.18189

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.771
C2 0.000 0.000 -0.449
S3 0.000 0.000 1.123
H4 0.000 0.937 -2.324
H5 0.000 -0.937 -2.324

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.32262.89421.08781.0878
C21.32261.57162.09642.0964
S32.89421.57163.57213.5721
H41.08782.09643.57211.8737
H51.08782.09643.57211.8737

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 120.545
C2 C1 H5 120.545 H4 C1 H5 118.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability