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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-22.185938
Energy at 298.15K 
HF Energy-21.952567
Nuclear repulsion energy26.211890
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 MP2/CEP-121G
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 3098 3024 13.31 190.78 0.15 0.25
2 A1 1714 1673 285.25 0.88 0.47 0.64
3 A1 1427 1393 1.90 16.87 0.55 0.71
4 A1 780 761 2.69 36.95 0.26 0.41
5 B1 790 771 124.45 1.96 0.75 0.86
6 B1 293 286 3.36 0.38 0.75 0.86
7 B2 3207 3130 0.02 104.76 0.75 0.86
8 B2 993 969 0.15 1.05 0.75 0.86
9 B2 319 311 5.34 0.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6310.3 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6158.8 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 MP2/CEP-121G
ABC
9.44552 0.17481 0.17163

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.822
C2 0.000 0.000 -0.475
S3 0.000 0.000 1.158
H4 0.000 0.941 -2.377
H5 0.000 -0.941 -2.377

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.34632.97991.09271.0927
C21.34631.63362.12182.1218
S32.97991.63363.65843.6584
H41.09272.12183.65841.8819
H51.09272.12183.65841.8819

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 120.552
C2 C1 H5 120.552 H4 C1 H5 118.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability