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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pV(T+d)Z
 hartrees
Energy at 0K-796.677374
Energy at 298.15K-796.679481
HF Energy-796.265167
Nuclear repulsion energy84.673503
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 CCSD(T)/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 2676 2582        
2 A 898 867        
3 A 519 501        
4 A 438 423        
5 B 2678 2584        
6 B 898 867        

Unscaled Zero Point Vibrational Energy (zpe) 4053.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3911.7 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 CCSD(T)/cc-pV(T+d)Z
ABC
4.91904 0.22980 0.22978

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.035 -0.055
S2 0.000 -1.035 -0.055
H3 0.944 1.221 0.880
H4 -0.944 -1.221 0.880

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.07101.34152.6187
S22.07102.61871.3415
H31.34152.61873.0862
H42.61871.34153.0862

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.952 S2 S1 H3 97.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability