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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP4/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 MP4/TZVP
 hartrees
Energy at 0K-474.851681
Energy at 298.15K 
HF Energy-474.399689
Nuclear repulsion energy78.137553
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 MP4/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 3176 3058        
2 A1 1788 1721        
3 A1 1409 1357        
4 A1 828 797        
5 B1 650 626        
6 B1 358 345        
7 B2 3269 3148        
8 B2 943 908        
9 B2 341 329        

Unscaled Zero Point Vibrational Energy (zpe) 6381.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 6144.3 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 MP4/TZVP
ABC
9.58434 0.18521 0.18170

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.772
C2 0.000 0.000 -0.452
S3 0.000 0.000 1.124
H4 0.000 0.934 -2.320
H5 0.000 -0.934 -2.320

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.32032.89621.08311.0831
C21.32031.57582.08902.0890
S32.89621.57583.56873.5687
H41.08312.08903.56871.8683
H51.08312.08903.56871.8683

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 120.404
C2 C1 H5 120.404 H4 C1 H5 119.192
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability