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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: QCISD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-796.473594
Energy at 298.15K-796.475695
HF Energy-796.173526
Nuclear repulsion energy84.025509
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(T)=FULL/6-31G*
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 2660 2660        
2 A 926 926        
3 A 512 512        
4 A 440 440        
5 B 2662 2662        
6 B 927 927        

Unscaled Zero Point Vibrational Energy (zpe) 4063.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4063.4 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(T)=FULL/6-31G*
ABC
4.86463 0.22630 0.22628

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.043 -0.055
S2 0.000 -1.043 -0.055
H3 0.948 1.250 0.887
H4 -0.948 -1.250 0.887

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.08561.35242.6535
S22.08562.65351.3524
H31.35242.65353.1365
H42.65351.35243.1365

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.792 S2 S1 H3 98.792
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability