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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP2=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-474.531983
Energy at 298.15K 
HF Energy-474.288679
Nuclear repulsion energy76.593264
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/6-31G
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 3026 18.55 184.79 0.12 0.22
2 A1 1790 1701 251.44 2.94 0.54 0.70
3 A1 1464 1391 1.50 20.37 0.55 0.71
4 A1 798 758 4.65 35.22 0.30 0.46
5 B1 817 777 109.97 0.20 0.75 0.86
6 B1 324 308 1.93 0.92 0.75 0.86
7 B2 3274 3110 0.38 116.24 0.75 0.86
8 B2 1015 965 0.00 1.47 0.75 0.86
9 B2 308 293 3.48 0.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6487.9 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6164.2 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/6-31G
ABC
9.63168 0.17763 0.17441

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.802
C2 0.000 0.000 -0.476
S3 0.000 0.000 1.150
H4 0.000 0.932 -2.365
H5 0.000 -0.932 -2.365

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.32632.95261.08871.0887
C21.32631.62632.10662.1066
S32.95261.62633.63703.6370
H41.08872.10663.63701.8637
H51.08872.10663.63701.8637

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 121.139
C2 C1 H5 121.139 H4 C1 H5 117.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability