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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-474.742963
Energy at 298.15K 
HF Energy-474.358492
Nuclear repulsion energy78.585673
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 MP2/6-31G**
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 3252 3045 24.23 158.15 0.12 0.21
2 A1 1852 1735 284.97 0.28 0.16 0.27
3 A1 1435 1344 0.28 14.98 0.58 0.73
4 A1 877 821 5.05 27.60 0.28 0.44
5 B1 697 653 89.48 0.28 0.75 0.86
6 B1 409 383 1.03 1.05 0.75 0.86
7 B2 3353 3140 2.55 98.75 0.75 0.86
8 B2 969 907 0.01 0.36 0.75 0.86
9 B2 355 333 1.77 0.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6599.5 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 6180.4 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 MP2/6-31G**
ABC
9.63313 0.18735 0.18377

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

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 -0.445
S3 0.000 0.000 1.117
H4 0.000 0.932 -2.309
H5 0.000 -0.932 -2.309

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31802.88041.07991.0799
C21.31801.56242.08382.0838
S32.88041.56243.55073.5507
H41.07992.08383.55071.8635
H51.07992.08383.55071.8635

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 120.361
C2 C1 H5 120.361 H4 C1 H5 119.278
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability