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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-474.909285
Energy at 298.15K 
HF Energy-474.419480
Nuclear repulsion energy78.709854
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/aug-cc-pVTZ
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 3185 3035 30.39 191.83 0.09 0.17
2 A1 1810 1725 360.84 13.77 0.20 0.33
3 A1 1385 1320 0.98 13.03 0.58 0.74
4 A1 864 824 4.10 37.99 0.13 0.24
5 B1 672 640 79.21 5.08 0.75 0.86
6 B1 424 404 6.30 0.06 0.75 0.86
7 B2 3281 3126 5.48 85.90 0.75 0.86
8 B2 932 888 0.78 0.06 0.75 0.86
9 B2 356 339 2.67 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6454.3 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 6150.3 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/aug-cc-pVTZ
ABC
9.56532 0.18806 0.18443

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.761
C2 0.000 0.000 -0.445
S3 0.000 0.000 1.115
H4 0.000 0.935 -2.302
H5 0.000 -0.935 -2.302

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.31592.87551.08051.0805
C21.31591.55962.07952.0795
S32.87551.55963.54263.5426
H41.08052.07953.54261.8701
H51.08052.07953.54261.8701

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 120.073
C2 C1 H5 120.073 H4 C1 H5 119.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability