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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CID/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 CID/cc-pCVTZ
 hartrees
Energy at 0K-796.617057
Energy at 298.15K-796.619219
HF Energy-796.265281
Nuclear repulsion energy85.281566
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 CID/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 2779 2779 0.49      
2 A 940 940 0.58      
3 A 548 548 0.00      
4 A 453 453 14.15      
5 B 2780 2780 2.12      
6 B 941 941 5.93      

Unscaled Zero Point Vibrational Energy (zpe) 4219.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4219.8 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 CID/cc-pCVTZ
ABC
4.99956 0.23310 0.23309

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.028 -0.055
S2 0.000 -1.028 -0.055
H3 0.935 1.220 0.875
H4 -0.935 -1.220 0.875

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.05571.33202.6060
S22.05572.60601.3320
H31.33202.60603.0742
H42.60601.33203.0742

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.302 S2 S1 H3 98.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability