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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: QCISD(T)/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-474.841493
Energy at 298.15K 
HF Energy-474.384729
Nuclear repulsion energy77.390630
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 QCISD(T)/daug-cc-pVDZ
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 3148 3148        
2 A1 1773 1773        
3 A1 1376 1376        
4 A1 826 826        
5 B1 693 693        
6 B1 368 368        
7 B2 3250 3250        
8 B2 922 922        
9 B2 326 326        

Unscaled Zero Point Vibrational Energy (zpe) 6340.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6340.7 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 QCISD(T)/daug-cc-pVDZ
ABC
9.34905 0.18172 0.17825

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.790
C2 0.000 0.000 -0.455
S3 0.000 0.000 1.135
H4 0.000 0.946 -2.341
H5 0.000 -0.946 -2.341

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.33482.92461.09451.0945
C21.33481.58972.10952.1095
S32.92461.58973.60173.6017
H41.09452.10953.60171.8916
H51.09452.10953.60171.8916

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 120.213
C2 C1 H5 120.213 H4 C1 H5 119.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability