return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP3=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-994.491177
Energy at 298.15K-994.492143
HF Energy-993.840146
Nuclear repulsion energy227.014234
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=FULL/6-31+G**
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 762 710 95.47      
2 A 588 548 1.87      
3 A 281 261 0.83      
4 A 181 169 3.59      
5 B 734 684 193.60      
6 B 323 300 18.16      

Unscaled Zero Point Vibrational Energy (zpe) 1434.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1336.1 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=FULL/6-31+G**
ABC
0.34434 0.09293 0.08599

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.398 0.891 -0.422
S2 0.398 -0.891 -0.422
F3 0.398 1.719 0.751
F4 -0.398 -1.719 0.751

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.95221.64142.8618
S21.95222.86181.6414
F31.64142.86183.5294
F42.86181.64143.5294

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 105.243 S2 S1 F3 105.243
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability