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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP4/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-796.686573
Energy at 298.15K-796.688787
HF Energy-796.266499
Nuclear repulsion energy84.666088
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 MP4/aug-cc-pV(T+d)Z
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 2682 2682        
2 A 901 901        
3 A 519 519        
4 A 434 434        
5 B 2684 2684        
6 B 899 899        

Unscaled Zero Point Vibrational Energy (zpe) 4060.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4060.0 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 MP4/aug-cc-pV(T+d)Z
ABC
4.91551 0.22981 0.22973

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pV(T+d)Z

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.036 -0.055
S2 0.000 -1.036 -0.055
H3 0.946 1.221 0.878
H4 -0.946 -1.221 0.878

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.07101.34202.6190
S22.07102.61901.3420
H31.34202.61903.0898
H42.61901.34203.0898

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.949 S2 S1 H3 97.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability