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

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-1014.905404
Energy at 298.15K 
HF Energy-1013.362563
Nuclear repulsion energy830.790472
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/LANL2DZ
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 703 677 0.00      
2 A1 479 462 0.00      
3 A1 361 347 0.00      
4 A1 94 90 0.00      
5 B1 41 40 0.00      
6 B2 693 668 210.25      
7 B2 497 479 0.10      
8 B2 364 351 64.25      
9 E1 663 639 347.22      
9 E1 663 639 347.22      
10 E1 341 328 8.49      
10 E1 341 328 8.49      
11 E1 230 221 1.57      
11 E1 230 221 1.57      
12 E1 78 75 0.28      
12 E1 78 75 0.28      
13 E2 484 466 0.00      
13 E2 484 466 0.00      
14 E2 306 295 0.00      
14 E2 306 295 0.00      
15 E2 162 156 0.00      
15 E2 162 156 0.00      
16 E3 622 599 0.00      
16 E3 622 599 0.00      
17 E3 339 326 0.00      
17 E3 339 326 0.00      
18 E3 230 221 0.00      
18 E3 230 221 0.00      
19 E3 103 99 0.00      
19 E3 103 99 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5172.2 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 4981.4 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/LANL2DZ
ABC
0.03395 0.01607 0.01607

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.424
S2 0.000 0.000 -1.424
F3 0.000 1.807 1.390
F4 -1.807 0.000 1.390
F5 0.000 -1.807 1.390
F6 1.807 0.000 1.390
F7 0.000 0.000 3.152
F8 1.278 1.278 -1.390
F9 1.278 -1.278 -1.390
F10 -1.278 -1.278 -1.390
F11 -1.278 1.278 -1.390
F12 0.000 0.000 -3.152

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.84811.80771.80771.80771.80771.72763.34473.34473.34473.34474.5757
S22.84813.34473.34473.34473.34474.57571.80771.80771.80771.80771.7276
F31.80773.34472.55613.61492.55612.52373.10574.34574.34573.10574.8884
F41.80773.34472.55612.55613.61492.52374.34574.34573.10573.10574.8884
F51.80773.34473.61492.55612.55612.52374.34573.10573.10574.34574.8884
F61.80773.34472.55613.61492.55612.52373.10573.10574.34574.34574.8884
F71.72764.57572.52372.52372.52372.52374.88844.88844.88844.88846.3033
F83.34471.80773.10574.34574.34573.10574.88842.55613.61492.55612.5237
F93.34471.80774.34574.34573.10573.10574.88842.55612.55613.61492.5237
F103.34471.80774.34573.10573.10574.34574.88843.61492.55612.55612.5237
F113.34471.80773.10573.10574.34574.34574.88842.55613.61492.55612.5237
F124.57571.72764.88844.88844.88844.88846.30332.52372.52372.52372.5237

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 88.929 S1 S2 F9 88.929
S1 S2 F10 88.929 S1 S2 F11 88.929
S1 S2 F12 180.000 S2 S1 F3 88.929
S2 S1 F4 88.929 S2 S1 F5 88.929
S2 S1 F6 88.929 S2 S1 F7 180.000
F3 S1 F4 89.980 F3 S1 F5 177.858
F3 S1 F6 89.980 F3 S1 F7 91.071
F4 S1 F5 89.980 F4 S1 F6 177.858
F4 S1 F7 91.071 F5 S1 F6 89.980
F5 S1 F7 91.071 F6 S1 F7 91.071
F8 S2 F9 89.980 F8 S2 F10 177.858
F8 S2 F11 89.980 F8 S2 F12 91.071
F9 S2 F10 89.980 F9 S2 F11 177.858
F9 S2 F12 91.071 F10 S2 F11 89.980
F10 S2 F12 91.071 F11 S2 F12 91.071
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability