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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-474.708545
Energy at 298.15K 
HF Energy-474.355045
Nuclear repulsion energy78.834023
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 CISD/6-31G*
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 3263 3021 19.03      
2 A1 1904 1763 356.86      
3 A1 1463 1354 0.12      
4 A1 890 824 21.71      
5 B1 799 739 91.56      
6 B1 427 395 1.62      
7 B2 3351 3102 1.47      
8 B2 1004 929 0.00      
9 B2 369 342 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 6734.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 6234.6 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 CISD/6-31G*
ABC
9.65453 0.18873 0.18511

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.754
C2 0.000 0.000 -0.447
S3 0.000 0.000 1.114
H4 0.000 0.931 -2.305
H5 0.000 -0.931 -2.305

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.30722.86781.08131.0813
C21.30721.56062.07762.0776
S32.86781.56063.54263.5426
H41.08132.07763.54261.8615
H51.08132.07763.54261.8615

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 120.595
C2 C1 H5 120.595 H4 C1 H5 118.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability