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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/aug-cc-pVDZ
 hartrees
Energy at 0K-796.564948
Energy at 298.15K-796.566995
HF Energy-796.229329
Nuclear repulsion energy82.794708
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(TQ)/aug-cc-pVDZ
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 2652 2652        
2 A 877 877        
3 A 485 485        
4 A 415 415        
5 B 2654 2654        
6 B 872 872        

Unscaled Zero Point Vibrational Energy (zpe) 3976.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3976.9 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(TQ)/aug-cc-pVDZ
ABC
4.76673 0.21910 0.21897

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.062 -0.056
S2 0.000 -1.062 -0.056
H3 0.963 1.230 0.890
H4 -0.963 -1.230 0.890

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.12321.35972.6593
S22.12322.65931.3597
H31.35972.65933.1241
H42.65931.35973.1241

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.115 S2 S1 H3 97.115
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability