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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: QCISD/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 QCISD/TZVP
 hartrees
Energy at 0K-474.829716
Energy at 298.15K 
HF Energy-474.400469
Nuclear repulsion energy78.463511
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/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 3195 3052 13.87      
2 A1 1824 1743 321.50      
3 A1 1427 1363 0.02      
4 A1 844 806 14.79      
5 B1 728 695 85.26      
6 B1 372 355 4.93      
7 B2 3287 3141 1.02      
8 B2 962 919 0.54      
9 B2 348 332 2.81      

Unscaled Zero Point Vibrational Energy (zpe) 6493.3 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 6203.1 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 QCISD/TZVP
ABC
9.60788 0.18688 0.18332

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.763
C2 0.000 0.000 -0.452
S3 0.000 0.000 1.119
H4 0.000 0.933 -2.310
H5 0.000 -0.933 -2.310

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31172.88251.08121.0812
C21.31171.57082.07922.0792
S32.88251.57083.55363.5536
H41.08122.07923.55361.8660
H51.08122.07923.55361.8660

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 120.354
C2 C1 H5 120.354 H4 C1 H5 119.291
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability