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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-796.488040
Energy at 298.15K-796.490162
HF Energy-796.183245
Nuclear repulsion energy84.416229
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 MP3=FULL/6-31+G**
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 2793 2602 7.26      
2 A 948 883 2.05      
3 A 524 488 0.00      
4 A 436 406 18.98      
5 B 2795 2603 9.32      
6 B 941 877 17.25      

Unscaled Zero Point Vibrational Energy (zpe) 4218.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3929.7 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 MP3=FULL/6-31+G**
ABC
4.98793 0.22769 0.22763

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.036 -0.054
S2 0.000 -1.036 -0.054
H3 0.952 1.231 0.861
H4 -0.952 -1.231 0.861

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.07291.33422.6240
S22.07292.62401.3342
H31.33422.62403.1129
H42.62401.33423.1129

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.402 S2 S1 H3 98.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability