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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CCSD(T)/6-31+G**

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)/6-31+G**
 hartrees
Energy at 0K-474.794965
Energy at 298.15K 
HF Energy-474.361341
Nuclear repulsion energy78.180340
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)/6-31+G**
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 3212 3083        
2 A1 1805 1733        
3 A1 1433 1375        
4 A1 843 809        
5 B1 712 684        
6 B1 369 354        
7 B2 3309 3175        
8 B2 974 935        
9 B2 340 327        

Unscaled Zero Point Vibrational Energy (zpe) 6499.2 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 6236.7 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)/6-31+G**
ABC
9.60668 0.18533 0.18182

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.773
C2 0.000 0.000 -0.449
S3 0.000 0.000 1.123
H4 0.000 0.933 -2.321
H5 0.000 -0.933 -2.321

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.32412.89591.08241.0824
C21.32411.57182.09222.0922
S32.89591.57183.56863.5686
H41.08242.09223.56861.8661
H51.08242.09223.56861.8661

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 120.452
C2 C1 H5 120.452 H4 C1 H5 119.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability