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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD(T)/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)/aug-cc-pVTZ
 hartrees
Energy at 0K-796.681645
Energy at 298.15K-796.683729
HF Energy-796.261962
Nuclear repulsion energy84.212363
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)/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 2671 2590        
2 A 894 867        
3 A 512 497        
4 A 421 408        
5 B 2672 2592        
6 B 892 865        

Unscaled Zero Point Vibrational Energy (zpe) 4030.9 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 3909.5 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)/aug-cc-pVTZ
ABC
4.88340 0.22714 0.22705

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.042 -0.055
S2 0.000 -1.042 -0.055
H3 0.950 1.221 0.881
H4 -0.950 -1.221 0.881

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.08391.34532.6268
S22.08392.62681.3453
H31.34532.62683.0943
H42.62681.34533.0943

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.659 S2 S1 H3 97.659
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability