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: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-994.430712
Energy at 298.15K-994.431685
Nuclear repulsion energy227.265376
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 MP3/6-31G*
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 795 747 65.00      
2 A 590 553 0.15      
3 A 276 259 0.36      
4 A 183 171 3.71      
5 B 771 724 146.77      
6 B 319 299 14.11      

Unscaled Zero Point Vibrational Energy (zpe) 1466.3 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1376.3 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 MP3/6-31G*
ABC
0.34987 0.09241 0.08604

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.414 0.880 -0.410
S2 0.414 -0.880 -0.410
F3 0.414 1.743 0.728
F4 -0.414 -1.743 0.728

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.94461.65052.8592
S21.94462.85921.6505
F31.65052.85923.5833
F42.85921.65053.5833

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 105.072 S2 S1 F3 105.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability