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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-796.530173
Energy at 298.15K-796.532263
HF Energy-796.230008
Nuclear repulsion energy83.867441
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 2738 2612 6.18      
2 A 915 873 1.16      
3 A 500 477 0.00      
4 A 430 410 16.41      
5 B 2739 2613 9.24      
6 B 911 869 12.71      

Unscaled Zero Point Vibrational Energy (zpe) 4115.7 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3926.8 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/6-311G**
ABC
4.93079 0.22459 0.22458

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.048 -0.055
S2 0.000 -1.048 -0.055
H3 0.941 1.233 0.881
H4 -0.941 -1.233 0.881

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.09571.33982.6388
S22.09572.63881.3398
H31.33982.63883.1018
H42.63881.33983.1018

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.941 S2 S1 H3 97.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability