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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP3/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 MP3/cc-pV(T+d)Z
 hartrees
Energy at 0K-994.867460
Energy at 298.15K-994.868521
HF Energy-994.003516
Nuclear repulsion energy230.638191
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 MP3/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 792 792 90.68      
2 A 602 602 0.14      
3 A 298 298 0.58      
4 A 192 192 2.19      
5 B 757 757 207.35      
6 B 337 337 13.82      

Unscaled Zero Point Vibrational Energy (zpe) 1488.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1488.4 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 MP3/cc-pV(T+d)Z
ABC
0.37556 0.09347 0.08673

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.391 0.873 -0.400
S2 0.391 -0.873 -0.400
F3 0.391 1.748 0.711
F4 -0.391 -1.748 0.711

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.91331.61562.8468
S21.91332.84681.6156
F31.61562.84683.5814
F42.84681.61563.5814

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 107.253 S2 S1 F3 107.253
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability