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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP3/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-474.930992
Energy at 298.15K 
HF Energy-474.420031
Nuclear repulsion energy78.900503
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/daug-cc-pVTZ
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 3199 3199 22.89      
2 A1 1840 1840 386.21      
3 A1 1409 1409 0.00      
4 A1 877 877 13.48      
5 B1 738 738 71.82      
6 B1 420 420 6.25      
7 B2 3290 3290 3.27      
8 B2 955 955 1.21      
9 B2 362 362 2.43      

Unscaled Zero Point Vibrational Energy (zpe) 6545.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6545.2 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 MP3/daug-cc-pVTZ
ABC
9.60659 0.18904 0.18539

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.755
C2 0.000 0.000 -0.445
S3 0.000 0.000 1.112
H4 0.000 0.933 -2.297
H5 0.000 -0.933 -2.297

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.30952.86721.07911.0791
C21.30951.55772.07342.0734
S32.86721.55773.53473.5347
H41.07912.07343.53471.8661
H51.07912.07343.53471.8661

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 120.157
C2 C1 H5 120.157 H4 C1 H5 119.687
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability