return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CS2 (Carbon disulfide)

using model chemistry: MP3=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP3=FULL/6-311G*
 hartrees
Energy at 0K-833.597169
Energy at 298.15K 
HF Energy-832.936290
Nuclear repulsion energy109.192476
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 MP3=FULL/6-311G*
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-311G*
B
0.10962

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
S2 0.000 0.000 1.551
S3 0.000 0.000 -1.551

Atom - Atom Distances (Å)
  C1 S2 S3
C11.55081.5508
S21.55083.1016
S31.55083.1016

picture of Carbon disulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability