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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-796.538906
Energy at 298.15K-796.541005
HF Energy-796.230946
Nuclear repulsion energy83.756205
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/TZVP
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 2713 2589 7.21      
2 A 915 874 0.69      
3 A 515 492 0.02      
4 A 427 407 16.72      
5 B 2714 2590 9.82      
6 B 914 872 7.54      

Unscaled Zero Point Vibrational Energy (zpe) 4099.2 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3912.3 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/TZVP
ABC
4.89785 0.22412 0.22412

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.049 -0.055
S2 0.000 -1.049 -0.055
H3 0.944 1.231 0.883
H4 -0.944 -1.231 0.883

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.09801.34372.6403
S22.09802.64031.3437
H31.34372.64033.1031
H42.64031.34373.1031

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.785 S2 S1 H3 97.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability