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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-474.955945
Energy at 298.15K 
HF Energy-474.395951
Nuclear repulsion energy78.655875
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=FULL/6-311G**
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 3196 3031 26.56 172.09 0.15 0.25
2 A1 1832 1738 335.86 2.26 0.00 0.01
3 A1 1394 1322 1.58 11.58 0.60 0.75
4 A1 873 828 4.36 29.49 0.28 0.44
5 B1 676 641 93.74 1.09 0.75 0.86
6 B1 405 384 3.83 0.24 0.75 0.86
7 B2 3293 3124 3.27 101.50 0.75 0.86
8 B2 939 891 0.08 0.57 0.75 0.86
9 B2 358 340 3.44 0.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6482.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6149.3 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=FULL/6-311G**
ABC
9.52762 0.18783 0.18420

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.762
C2 0.000 0.000 -0.443
S3 0.000 0.000 1.115
H4 0.000 0.937 -2.307
H5 0.000 -0.937 -2.307

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31872.87721.08391.0839
C21.31871.55852.08592.0859
S32.87721.55853.54813.5481
H41.08392.08593.54811.8738
H51.08392.08593.54811.8738

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 120.185
C2 C1 H5 120.185 H4 C1 H5 119.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability