return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-474.890634
Energy at 298.15K 
HF Energy-474.400690
Nuclear repulsion energy78.614576
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=FULL/TZVP
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 3197 3029 14.00      
2 A1 1835 1739 330.96      
3 A1 1430 1355 0.02      
4 A1 855 810 14.84      
5 B1 738 699 84.88      
6 B1 383 363 5.33      
7 B2 3289 3116 1.11      
8 B2 966 915 0.63      
9 B2 353 335 3.06      

Unscaled Zero Point Vibrational Energy (zpe) 6522.9 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 6180.4 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=FULL/TZVP
ABC
9.63290 0.18762 0.18404

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.760
C2 0.000 0.000 -0.450
S3 0.000 0.000 1.117
H4 0.000 0.932 -2.307
H5 0.000 -0.932 -2.307

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.30952.87671.08041.0804
C21.30951.56722.07712.0771
S32.87671.56723.54813.5481
H41.08042.07713.54811.8636
H51.08042.07713.54811.8636

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 120.409
C2 C1 H5 120.409 H4 C1 H5 119.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability