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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP4=FULL/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=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-796.877435
Energy at 298.15K-796.879561
HF Energy-796.265343
Nuclear repulsion energy85.074098
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=FULL/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 2687 2687        
2 A 907 907        
3 A 531 531        
4 A 446 446        
5 B 2690 2690        
6 B 906 906        

Unscaled Zero Point Vibrational Energy (zpe) 4083.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4083.6 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 MP4=FULL/cc-pV(T+d)Z
ABC
4.94952 0.23213 0.23210

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.030 -0.055
S2 0.000 -1.030 -0.055
H3 0.941 1.217 0.877
H4 -0.941 -1.217 0.877

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.06041.33762.6081
S22.06042.60811.3376
H31.33762.60813.0760
H42.60811.33763.0760

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.007 S2 S1 H3 98.007
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability