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

using model chemistry: MP2/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 MP2/cc-pV(D+d)Z
 hartrees
Energy at 0K-795.309084
Energy at 298.15K 
HF Energy-795.066814
Nuclear repulsion energy70.709721
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 MP2/cc-pV(D+d)Z
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pV(D+d)Z
B
0.28730

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(D+d)Z

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.951
S2 0.000 0.000 -0.951

Atom - Atom Distances (Å)
  S1 S2
S11.9017
S21.9017

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