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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP4=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-475.005447
Energy at 298.15K 
HF Energy-474.395077
Nuclear repulsion energy78.123940
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/6-311G**
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 3167 3045        
2 A1 1798 1729        
3 A1 1392 1338        
4 A1 836 804        
5 B1 670 644        
6 B1 385 370        
7 B2 3260 3135        
8 B2 940 904        
9 B2 347 334        

Unscaled Zero Point Vibrational Energy (zpe) 6397.4 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 6151.1 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/6-311G**
ABC
9.51125 0.18518 0.18164

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.774
C2 0.000 0.000 -0.449
S3 0.000 0.000 1.124
H4 0.000 0.938 -2.322
H5 0.000 -0.938 -2.322

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.32502.89721.08631.0863
C21.32501.57222.09502.0950
S32.89721.57223.57103.5710
H41.08632.09503.57101.8754
H51.08632.09503.57101.8754

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 120.322
C2 C1 H5 120.322 H4 C1 H5 119.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability