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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: QCISD(T)/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(T)/6-311G*
 hartrees
Energy at 0K-796.508937
Energy at 298.15K-796.511010
HF Energy-796.218665
Nuclear repulsion energy83.483923
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)/6-311G*
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 2560 2465        
2 A 912 878        
3 A 487 469        
4 A 430 414        
5 B 2561 2466        
6 B 909 876        

Unscaled Zero Point Vibrational Energy (zpe) 3929.3 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 3783.2 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)/6-311G*
ABC
4.83919 0.22304 0.22303

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.051 -0.056
S2 0.000 -1.051 -0.056
H3 0.950 1.253 0.889
H4 -0.950 -1.253 0.889

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.10151.35502.6647
S22.10152.66471.3550
H31.35502.66473.1448
H42.66471.35503.1448

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.570 S2 S1 H3 98.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability