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All results from a given calculation for S2 (Sulfur diatomic)

using model chemistry: CCD/cc-pV(D+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at CCD/cc-pV(D+d)Z
 hartrees
Energy at 0K-795.329943
Energy at 298.15K 
HF Energy-795.067389
Nuclear repulsion energy71.099447
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 CCD/cc-pV(D+d)Z
Rotational Constants (cm-1) from geometry optimized at CCD/cc-pV(D+d)Z
B
0.29047

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(D+d)Z

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.948
S2 0.000 0.000 -0.948

Atom - Atom Distances (Å)
  S1 S2
S11.8963
S21.8963

picture of Sulfur diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability