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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CCSD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-474.771899
Energy at 298.15K 
HF Energy-474.353812
Nuclear repulsion energy78.119870
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)/6-31G*
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 3177 3057        
2 A1 1822 1753        
3 A1 1425 1371        
4 A1 845 813        
5 B1 722 695        
6 B1 386 372        
7 B2 3264 3140        
8 B2 976 939        
9 B2 345 332        

Unscaled Zero Point Vibrational Energy (zpe) 6481.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 6236.1 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 CCSD(T)/6-31G*
ABC
9.55189 0.18520 0.18167

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.771
C2 0.000 0.000 -0.450
S3 0.000 0.000 1.124
H4 0.000 0.936 -2.327
H5 0.000 -0.936 -2.327

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.32102.89531.08801.0880
C21.32101.57432.09662.0966
S32.89531.57433.57523.5752
H41.08802.09663.57521.8714
H51.08802.09663.57521.8714

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 120.683
C2 C1 H5 120.683 H4 C1 H5 118.635
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability