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

using model chemistry: MP4=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-833.409376
Energy at 298.15K 
HF Energy-832.927877
Nuclear repulsion energy106.300088
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/daug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/daug-cc-pVDZ
B
0.10390

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/daug-cc-pVDZ

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 1.593
S3 0.000 0.000 -1.593

Atom - Atom Distances (Å)
  C1 S2 S3
C11.59291.5929
S21.59293.1858
S31.59293.1858

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