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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-796.741975
Energy at 298.15K-796.744079
HF Energy-796.260819
Nuclear repulsion energy84.538147
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 CCSD(T)=FULL/cc-pVTZ
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 2675 2563        
2 A 899 862        
3 A 523 501        
4 A 433 414        
5 B 2677 2565        
6 B 898 860        

Unscaled Zero Point Vibrational Energy (zpe) 4052.8 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 3882.6 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 CCSD(T)=FULL/cc-pVTZ
ABC
4.91478 0.22894 0.22891

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.038 -0.055
S2 0.000 -1.038 -0.055
H3 0.944 1.219 0.880
H4 -0.944 -1.219 0.880

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.07541.34132.6186
S22.07542.61861.3413
H31.34132.61863.0831
H42.61861.34133.0831

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.751 S2 S1 H3 97.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability