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All results from a given calculation for S2F10 (disulphur decafluoride)

using model chemistry: MP3=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at MP3=FULL/3-21G
 hartrees
Energy at 0K-1780.939609
Energy at 298.15K 
HF Energy-1779.524171
Nuclear repulsion energy1389.212210
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/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 945 945 0.00      
2 A1 646 646 0.00      
3 A1 522 522 0.00      
4 A1 167 167 0.00      
5 B1 50 50 0.00      
6 B2 895 895 401.72      
7 B2 641 641 13.93      
8 B2 434 434 395.20      
9 E1 957 957 370.48      
9 E1 957 957 370.48      
10 E1 432 432 40.08      
10 E1 432 432 40.08      
11 E1 290 290 5.46      
11 E1 290 290 5.46      
12 E1 96 96 0.91      
12 E1 96 96 0.91      
13 E2 650 650 0.00      
13 E2 650 650 0.00      
14 E2 365 365 0.00      
14 E2 365 365 0.00      
15 E2 225 225 0.00      
15 E2 225 225 0.00      
16 E3 907 907 0.00      
16 E3 907 907 0.00      
17 E3 428 428 0.00      
17 E3 428 428 0.00      
18 E3 289 289 0.00      
18 E3 289 289 0.00      
19 E3 139 139 0.00      
19 E3 139 139 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6927.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6927.6 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/3-21G
ABC
0.03954 0.01966 0.01966

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.247
S2 0.000 0.000 -1.247
F3 0.000 1.675 1.227
F4 -1.675 0.000 1.227
F5 0.000 -1.675 1.227
F6 1.675 0.000 1.227
F7 0.000 0.000 2.884
F8 1.184 1.184 -1.227
F9 1.184 -1.184 -1.227
F10 -1.184 -1.184 -1.227
F11 -1.184 1.184 -1.227
F12 0.000 0.000 -2.884

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.49461.67491.67491.67491.67491.63662.98772.98772.98772.98774.1312
S22.49462.98772.98772.98772.98774.13121.67491.67491.67491.67491.6366
F31.67492.98772.36853.34952.36852.35592.76853.94943.94942.76854.4389
F41.67492.98772.36852.36853.34952.35593.94943.94942.76852.76854.4389
F51.67492.98773.34952.36852.36852.35593.94942.76852.76853.94944.4389
F61.67492.98772.36853.34952.36852.35592.76852.76853.94943.94944.4389
F71.63664.13122.35592.35592.35592.35594.43894.43894.43894.43895.7679
F82.98771.67492.76853.94943.94942.76854.43892.36853.34952.36852.3559
F92.98771.67493.94943.94942.76852.76854.43892.36852.36853.34952.3559
F102.98771.67493.94942.76852.76853.94944.43893.34952.36852.36852.3559
F112.98771.67492.76852.76853.94943.94944.43892.36853.34952.36852.3559
F124.13121.63664.43894.43894.43894.43895.76792.35592.35592.35592.3559

picture of disulphur decafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F8 89.303 S1 S2 F9 89.303
S1 S2 F10 89.303 S1 S2 F11 89.303
S1 S2 F12 180.000 S2 S1 F3 89.303
S2 S1 F4 89.303 S2 S1 F5 89.303
S2 S1 F6 89.303 S2 S1 F7 180.000
F3 S1 F4 89.992 F3 S1 F5 178.607
F3 S1 F6 89.992 F3 S1 F7 90.697
F4 S1 F5 89.992 F4 S1 F6 178.607
F4 S1 F7 90.697 F5 S1 F6 89.992
F5 S1 F7 90.697 F6 S1 F7 90.697
F8 S2 F9 89.992 F8 S2 F10 178.607
F8 S2 F11 89.992 F8 S2 F12 90.697
F9 S2 F10 89.992 F9 S2 F11 178.607
F9 S2 F12 90.697 F10 S2 F11 89.992
F10 S2 F12 90.697 F11 S2 F12 90.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability