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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B2PLYP=FULLultrafine/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B2PLYP=FULLultrafine/cc-pCVTZ
 hartrees
Energy at 0K-797.559984
Energy at 298.15K 
HF Energy-797.251196
Nuclear repulsion energy84.887120
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 B2PLYP=FULLultrafine/cc-pCVTZ
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 2677 2677 1.12      
2 A 904 904 0.13      
3 A 519 519 0.03      
4 A 448 448 13.30      
5 B 2680 2680 3.67      
6 B 905 905 6.28      

Unscaled Zero Point Vibrational Energy (zpe) 4066.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4066.5 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 B2PLYP=FULLultrafine/cc-pCVTZ
ABC
4.93166 0.23115 0.23114

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pCVTZ

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 0.942 1.228 0.880
H4 -0.942 -1.228 0.880

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.06401.34162.6211
S22.06402.62111.3416
H31.34162.62113.0962
H42.62111.34163.0962

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.411 S2 S1 H3 98.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability