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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD(T)=FULL/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-796.758035
Energy at 298.15K-796.760141
HF Energy-796.262169
Nuclear repulsion energy84.585518
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/aug-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 2680 2583        
2 A 904 871        
3 A 521 502        
4 A 435 419        
5 B 2681 2584        
6 B 899 866        

Unscaled Zero Point Vibrational Energy (zpe) 4059.7 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 3912.3 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/aug-cc-pVTZ
ABC
4.91668 0.22923 0.22915

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.037 -0.055
S2 0.000 -1.037 -0.055
H3 0.946 1.216 0.878
H4 -0.946 -1.216 0.878

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.07431.34072.6155
S22.07432.61551.3407
H31.34072.61553.0808
H42.61551.34073.0808

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.652 S2 S1 H3 97.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability