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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G**
 hartrees
Energy at 0K-474.974229
Energy at 298.15K 
HF Energy-474.396276
Nuclear repulsion energy78.828763
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 MP3=FULL/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 3211 3211 18.95      
2 A1 1858 1858 360.22      
3 A1 1418 1418 0.02      
4 A1 885 885 13.03      
5 B1 736 736 84.60      
6 B1 405 405 4.18      
7 B2 3304 3304 1.37      
8 B2 963 963 0.46      
9 B2 362 362 3.18      

Unscaled Zero Point Vibrational Energy (zpe) 6571.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6571.0 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 MP3=FULL/6-311G**
ABC
9.56888 0.18870 0.18505

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.757
C2 0.000 0.000 -0.443
S3 0.000 0.000 1.113
H4 0.000 0.935 -2.303
H5 0.000 -0.935 -2.303

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31382.86991.08271.0827
C21.31381.55612.08162.0816
S32.86991.55613.54163.5416
H41.08272.08163.54161.8698
H51.08272.08163.54161.8698

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 120.290
C2 C1 H5 120.290 H4 C1 H5 119.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability