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

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

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 CCSD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-795.612744
Energy at 298.15K-795.612670
HF Energy-795.105637
Nuclear repulsion energy71.318621
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 CCSD(T)=FULL/aug-cc-pVQZ
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 727 696 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 363.5 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 348.2 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 CCSD(T)=FULL/aug-cc-pVQZ
B
0.29230

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.950
S2 0.000 0.000 -0.950

Atom - Atom Distances (Å)
  S1 S2
S11.8994
S21.8994

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