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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CID/3-21G

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/3-21G
 hartrees
Energy at 0K-792.388321
Energy at 298.15K-792.390168
HF Energy-792.255022
Nuclear repulsion energy76.988140
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/3-21G
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 2438 2271 21.90      
2 A 824 767 1.06      
3 A 418 389 0.05      
4 A 318 296 30.43      
5 B 2434 2268 27.86      
6 B 810 755 1.54      

Unscaled Zero Point Vibrational Energy (zpe) 3620.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3372.8 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/3-21G
ABC
4.62529 0.18544 0.18491

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.158 -0.055
S2 0.000 -1.158 -0.055
H3 1.004 1.296 0.876
H4 -1.004 -1.296 0.876

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.31601.37582.8100
S22.31602.81001.3758
H31.37582.81003.2791
H42.81001.37583.2791

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 95.760 S2 S1 H3 95.760
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability