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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: QCISD/cc-pV(D+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 QCISD/cc-pV(D+d)Z
 hartrees
Energy at 0K-796.539508
Energy at 298.15K 
HF Energy-796.231551
Nuclear repulsion energy84.156695
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 QCISD/cc-pV(D+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 2711 2711 6.24      
2 A 912 912 0.38      
3 A 514 514 0.07      
4 A 436 436 14.92      
5 B 2714 2714 10.61      
6 B 917 917 5.42      

Unscaled Zero Point Vibrational Energy (zpe) 4101.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4101.6 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 QCISD/cc-pV(D+d)Z
ABC
4.86004 0.22700 0.22697

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.042 -0.055
S2 0.000 -1.042 -0.055
H3 0.947 1.228 0.888
H4 -0.947 -1.228 0.888

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.08381.34952.6341
S22.08382.63411.3495
H31.34952.63413.1011
H42.63411.34953.1011

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.920 S2 S1 H3 97.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability