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

using model chemistry: MP2/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-795.416647
Energy at 298.15K-795.416566
HF Energy-795.097369
Nuclear repulsion energy70.900385
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/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σg 711 711 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 355.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 355.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/daug-cc-pVTZ
B
0.28885

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.955
S2 0.000 0.000 -0.955

Atom - Atom Distances (Å)
  S1 S2
S11.9107
S21.9107

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