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All results from a given calculation for CS2 (Carbon disulfide)

using model chemistry: MP4=FULL/Def2TZVPP

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 MP4=FULL/Def2TZVPP
 hartrees
Energy at 0K-833.848902
Energy at 298.15K 
HF Energy-832.956908
Nuclear repulsion energy107.975665
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 MP4=FULL/Def2TZVPP
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/Def2TZVPP
B
0.10720

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/Def2TZVPP

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 1.568
S3 0.000 0.000 -1.568

Atom - Atom Distances (Å)
  C1 S2 S3
C11.56821.5682
S21.56823.1363
S31.56823.1363

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