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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP3=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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-474.782835
Energy at 298.15K 
HF Energy-474.358895
Nuclear repulsion energy78.835657
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3270 3270 16.57      
2 A1 1885 1885 303.32      
3 A1 1457 1457 0.21      
4 A1 890 890 13.28      
5 B1 756 756 80.84      
6 B1 416 416 1.44      
7 B2 3365 3365 0.93      
8 B2 990 990 0.21      
9 B2 362 362 1.62      

Unscaled Zero Point Vibrational Energy (zpe) 6695.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6695.4 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 MP3=FULL/6-31G**
ABC
9.70850 0.18858 0.18499

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

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 -0.445
S3 0.000 0.000 1.114
H4 0.000 0.928 -2.304
H5 0.000 -0.928 -2.304

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31132.87011.07741.0774
C21.31131.55882.07732.0773
S32.87011.55883.54103.5410
H41.07742.07733.54101.8563
H51.07742.07733.54101.8563

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 120.517
C2 C1 H5 120.517 H4 C1 H5 118.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability