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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CCSD(T)/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/aug-cc-pVQZ
 hartrees
Energy at 0K-474.994464
Energy at 298.15K 
HF Energy-474.428005
Nuclear repulsion energy78.607263
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 CCSD(T)/aug-cc-pVQZ
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 3159 3037        
2 A1 1796 1726        
3 A1 1386 1332        
4 A1 845 812        
5 B1 708 681        
6 B1 406 390        
7 B2 3254 3128        
8 B2 938 901        
9 B2 350 337        

Unscaled Zero Point Vibrational Energy (zpe) 6420.0 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 6172.2 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 CCSD(T)/aug-cc-pVQZ
ABC
9.56715 0.18759 0.18398

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.762
C2 0.000 0.000 -0.447
S3 0.000 0.000 1.117
H4 0.000 0.935 -2.305
H5 0.000 -0.935 -2.305

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31442.87841.08131.0813
C21.31441.56402.07952.0795
S32.87841.56403.54703.5470
H41.08132.07953.54701.8699
H51.08132.07953.54701.8699

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 120.152
C2 C1 H5 120.152 H4 C1 H5 119.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability