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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: QCISD(T)/cc-pV(T+d)Z

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)/cc-pV(T+d)Z
 hartrees
Energy at 0K-474.955114
Energy at 298.15K 
HF Energy-474.420446
Nuclear repulsion energy78.491600
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)/cc-pV(T+d)Z
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 3162 3162        
2 A1 1796 1796        
3 A1 1392 1392        
4 A1 842 842        
5 B1 708 708        
6 B1 409 409        
7 B2 3253 3253        
8 B2 940 940        
9 B2 354 354        

Unscaled Zero Point Vibrational Energy (zpe) 6428.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6428.2 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 QCISD(T)/cc-pV(T+d)Z
ABC
9.57157 0.18697 0.18339

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.765
C2 0.000 0.000 -0.447
S3 0.000 0.000 1.118
H4 0.000 0.935 -2.309
H5 0.000 -0.935 -2.309

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31762.88331.08171.0817
C21.31761.56572.08332.0833
S32.88331.56573.55283.5528
H41.08172.08333.55281.8695
H51.08172.08333.55281.8695

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 120.211
C2 C1 H5 120.211 H4 C1 H5 119.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability