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

using model chemistry: CISD/daug-cc-pVTZ

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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-833.413391
Energy at 298.15K 
HF Energy-832.967985
Nuclear repulsion energy109.377634
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 CISD/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CISD/daug-cc-pVTZ
B
0.10999

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

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 1.548
S3 0.000 0.000 -1.548

Atom - Atom Distances (Å)
  C1 S2 S3
C11.54821.5482
S21.54823.0964
S31.54823.0964

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