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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-474.783289
Energy at 298.15K 
HF Energy-474.391670
Nuclear repulsion energy78.580027
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 MP2/6-311G*
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 3187 3028 25.58 165.81 0.15 0.26
2 A1 1829 1738 330.84 2.16 0.00 0.01
3 A1 1412 1342 2.14 11.62 0.58 0.73
4 A1 871 828 4.77 28.65 0.28 0.44
5 B1 676 642 105.23 1.24 0.75 0.86
6 B1 400 380 3.82 0.31 0.75 0.86
7 B2 3283 3120 2.85 99.99 0.75 0.86
8 B2 965 917 0.01 0.59 0.75 0.86
9 B2 359 341 3.98 0.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6490.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6168.0 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 MP2/6-311G*
ABC
9.57348 0.18741 0.18381

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.763
C2 0.000 0.000 -0.444
S3 0.000 0.000 1.117
H4 0.000 0.935 -2.313
H5 0.000 -0.935 -2.313

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31932.87971.08441.0844
C21.31931.56042.08972.0897
S32.87971.56043.55453.5545
H41.08442.08973.55451.8693
H51.08442.08973.55451.8693

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 120.463
C2 C1 H5 120.463 H4 C1 H5 119.074
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability