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

using model chemistry: CID/6-311+G(3df,2p)

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 CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-795.388909
Energy at 298.15K-795.388854
HF Energy-795.087766
Nuclear repulsion energy72.067585
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 CID/6-311+G(3df,2p)
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 776 717 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 388.1 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 358.6 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 CID/6-311+G(3df,2p)
B
0.29844

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.940
S2 0.000 0.000 -0.940

Atom - Atom Distances (Å)
  S1 S2
S11.8798
S21.8798

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