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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-796.835358
Energy at 298.15K-796.837465
HF Energy-796.270609
Nuclear repulsion energy84.923412
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/aug-cc-pVQZ
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 2661 2661        
2 A 904 904        
3 A 524 524        
4 A 434 434        
5 B 2663 2663        
6 B 903 903        

Unscaled Zero Point Vibrational Energy (zpe) 4044.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4044.4 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/aug-cc-pVQZ
ABC
4.92131 0.23141 0.23134

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVQZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.032 -0.055
S2 0.000 -1.032 -0.055
H3 0.945 1.218 0.878
H4 -0.945 -1.218 0.878

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.06361.34142.6127
S22.06362.61271.3414
H31.34142.61273.0837
H42.61271.34143.0837

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.977 S2 S1 H3 97.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability