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

using model chemistry: MP2/aug-cc-pV(T+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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-795.420093
Energy at 298.15K-795.420044
HF Energy-795.101573
Nuclear repulsion energy71.282804
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/aug-cc-pV(T+d)Z
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 718 718 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 359.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 359.1 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/aug-cc-pV(T+d)Z
B
0.29197

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

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
S11.9005
S21.9005

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