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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-994.638203
Energy at 298.15K-994.639127
HF Energy-993.951642
Nuclear repulsion energy225.964635
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 MP2/TZVP
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 705 668 86.19      
2 A 592 561 5.50      
3 A 282 267 1.31      
4 A 182 172 3.46      
5 B 673 637 210.06      
6 B 317 301 17.17      

Unscaled Zero Point Vibrational Energy (zpe) 1375.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1303.4 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 MP2/TZVP
ABC
0.34928 0.09095 0.08425

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.407 0.874 -0.414
S2 0.407 -0.874 -0.414
F3 0.407 1.774 0.736
F4 -0.407 -1.774 0.736

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.92801.67222.8870
S21.92802.88701.6722
F31.67222.88703.6410
F42.88701.67223.6410

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 106.403 S2 S1 F3 106.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability