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

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/cc-pVQZ
 hartrees
Energy at 0K-795.492211
Energy at 298.15K-795.492135
HF Energy-795.105055
Nuclear repulsion energy71.157104
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 QCISD(TQ)/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 721 721 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 360.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 360.7 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 QCISD(TQ)/cc-pVQZ
B
0.29098

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVQZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.952
S2 0.000 0.000 -0.952

Atom - Atom Distances (Å)
  S1 S2
S11.9037
S21.9037

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