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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: B3LYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-996.115450
Energy at 298.15K-996.116260
Nuclear repulsion energy224.225974
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 B3LYP/6-311G*
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 660 638 69.83      
2 A 569 550 2.18      
3 A 269 260 1.43      
4 A 177 171 4.16      
5 B 630 609 192.89      
6 B 298 288 15.35      

Unscaled Zero Point Vibrational Energy (zpe) 1301.0 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1257.2 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 B3LYP/6-311G* An error occurred on the server when processing the URL. Please contact the system administrator.

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