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: MP2/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/daug-cc-pVDZ
 hartrees
Energy at 0K-474.793967
Energy at 298.15K 
HF Energy-474.385599
Nuclear repulsion energy77.815797
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 MP2/daug-cc-pVDZ
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 3184 3184 27.19 196.40 0.09 0.17
2 A1 1800 1800 351.93 11.63 0.18 0.31
3 A1 1375 1375 0.91 12.55 0.59 0.75
4 A1 858 858 3.71 40.45 0.13 0.24
5 B1 673 673 81.44 4.96 0.75 0.86
6 B1 391 391 5.24 0.08 0.75 0.86
7 B2 3291 3291 3.72 89.91 0.75 0.86
8 B2 918 918 0.94 0.07 0.75 0.86
9 B2 335 335 2.70 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6412.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6412.8 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 MP2/daug-cc-pVDZ
ABC
9.37279 0.18376 0.18023

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.781
C2 0.000 0.000 -0.449
S3 0.000 0.000 1.128
H4 0.000 0.945 -2.329
H5 0.000 -0.945 -2.329

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.33202.90921.09171.0917
C21.33201.57722.10342.1034
S32.90921.57723.58323.5832
H41.09172.10343.58321.8892
H51.09172.10343.58321.8892

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 120.087
C2 C1 H5 120.087 H4 C1 H5 119.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability