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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pV(D+d)Z
 hartrees
Energy at 0K-994.676156
Energy at 298.15K 
HF Energy-993.879131
Nuclear repulsion energy225.441379
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)=FULL/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 714 714        
2 A 593 593        
3 A 274 274        
4 A 179 179        
5 B 686 686        
6 B 307 307        

Unscaled Zero Point Vibrational Energy (zpe) 1375.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1375.9 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)=FULL/cc-pV(D+d)Z
ABC
0.35338 0.08979 0.08329

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.405 0.874 -0.412
S2 0.405 -0.874 -0.412
F3 0.405 1.793 0.732
F4 -0.405 -1.793 0.732

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.92631.67572.9023
S21.92632.90231.6757
F31.67572.90233.6770
F42.90231.67573.6770

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 107.158 S2 S1 F3 107.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability