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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-1791.232610
Energy at 298.15K 
HF Energy-1789.077138
Nuclear repulsion energy1449.731492
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 MP2/6-31+G**
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 901 847 0.00      
2 A1 667 628 0.00      
3 A1 600 564 0.00      
4 A1 233 219 0.00      
5 B1 105 98 0.00      
6 B2 814 766 650.58      
7 B2 651 613 8.72      
8 B2 518 487 252.10      
9 E1 934 878 682.08      
9 E1 934 878 682.08      
10 E1 530 499 19.37      
10 E1 530 499 19.37      
11 E1 388 365 1.58      
11 E1 388 365 1.58      
12 E1 172 162 0.21      
12 E1 172 162 0.21      
13 E2 616 579 0.00      
13 E2 616 579 0.00      
14 E2 466 439 0.00      
14 E2 466 439 0.00      
15 E2 315 297 0.00      
15 E2 315 297 0.00      
16 E3 861 810 0.00      
16 E3 861 810 0.00      
17 E3 538 506 0.00      
17 E3 538 506 0.00      
18 E3 392 369 0.00      
18 E3 392 369 0.00      
19 E3 236 222 0.00      
19 E3 236 222 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7692.4 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 7235.5 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 MP2/6-31+G**
ABC
0.04244 0.02171 0.02171

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.155
S2 0.000 0.000 -1.155
F3 0.000 1.617 1.159
F4 -1.617 0.000 1.159
F5 0.000 -1.617 1.159
F6 1.617 0.000 1.159
F7 0.000 0.000 2.756
F8 1.143 1.143 -1.159
F9 1.143 -1.143 -1.159
F10 -1.143 -1.143 -1.159
F11 -1.143 1.143 -1.159
F12 0.000 0.000 -2.756

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.31051.61661.61661.61661.61661.60062.82292.82292.82292.82293.9111
S22.31052.82292.82292.82292.82293.91111.61661.61661.61661.61661.6006
F31.61662.82292.28623.23322.28622.27232.62753.78093.78092.62754.2354
F41.61662.82292.28622.28623.23322.27233.78093.78092.62752.62754.2354
F51.61662.82293.23322.28622.28622.27233.78092.62752.62753.78094.2354
F61.61662.82292.28623.23322.28622.27232.62752.62753.78093.78094.2354
F71.60063.91112.27232.27232.27232.27234.23544.23544.23544.23545.5117
F82.82291.61662.62753.78093.78092.62754.23542.28623.23322.28622.2723
F92.82291.61663.78093.78092.62752.62754.23542.28622.28623.23322.2723
F102.82291.61663.78092.62752.62753.78094.23543.23322.28622.28622.2723
F112.82291.61662.62752.62753.78093.78094.23542.28623.23322.28622.2723
F123.91111.60064.23544.23544.23544.23545.51172.27232.27232.27232.2723

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 90.130 S1 S2 F9 90.130
S1 S2 F10 90.130 S1 S2 F11 90.130
S1 S2 F12 180.000 S2 S1 F3 90.130
S2 S1 F4 90.130 S2 S1 F5 90.130
S2 S1 F6 90.130 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.740
F3 S1 F6 90.000 F3 S1 F7 89.870
F4 S1 F5 90.000 F4 S1 F6 179.740
F4 S1 F7 89.870 F5 S1 F6 90.000
F5 S1 F7 89.870 F6 S1 F7 89.870
F8 S2 F9 90.000 F8 S2 F10 179.740
F8 S2 F11 90.000 F8 S2 F12 89.870
F9 S2 F10 90.000 F9 S2 F11 179.740
F9 S2 F12 89.870 F10 S2 F11 90.000
F10 S2 F12 89.870 F11 S2 F12 89.870
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability