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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP2=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-796.534472
Energy at 298.15K-796.536567
HF Energy-796.229947
Nuclear repulsion energy83.579831
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=FULL/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 2726 2642 0.05      
2 A 896 869 0.14      
3 A 512 496 0.00      
4 A 433 420 14.88      
5 B 2729 2645 0.72      
6 B 889 861 3.48      

Unscaled Zero Point Vibrational Energy (zpe) 4092.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 3966.7 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 MP2=FULL/aug-cc-pVDZ
ABC
4.82478 0.22359 0.22341

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.051 -0.055
S2 0.000 -1.051 -0.055
H3 0.959 1.221 0.882
H4 -0.959 -1.221 0.882

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.10151.35192.6378
S22.10152.63781.3519
H31.35192.63783.1049
H42.63781.35193.1049

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.221 S2 S1 H3 97.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability