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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-474.794043
Energy at 298.15K 
HF Energy-474.353737
Nuclear repulsion energy78.090959
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=FULL/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 3182 3059        
2 A1 1823 1753        
3 A1 1423 1368        
4 A1 843 810        
5 B1 695 668        
6 B1 399 383        
7 B2 3269 3143        
8 B2 972 935        
9 B2 351 337        

Unscaled Zero Point Vibrational Energy (zpe) 6478.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 6229.2 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=FULL/6-31G*
ABC
9.56180 0.18504 0.18152

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

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 -0.450
S3 0.000 0.000 1.124
H4 0.000 0.935 -2.328
H5 0.000 -0.935 -2.328

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.32182.89661.08781.0878
C21.32181.57482.09752.0975
S32.89661.57483.57673.5767
H41.08782.09753.57671.8705
H51.08782.09753.57671.8705

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 120.714
C2 C1 H5 120.714 H4 C1 H5 118.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability