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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-1791.150295
Energy at 298.15K 
HF Energy-1789.051619
Nuclear repulsion energy1462.895579
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 MP2/6-31G**
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 943 883 0.00      
2 A1 700 655 0.00      
3 A1 611 572 0.00      
4 A1 260 243 0.00      
5 B1 122 114 0.00      
6 B2 855 801 589.13      
7 B2 678 635 1.80      
8 B2 536 502 233.90      
9 E1 986 923 606.40      
9 E1 986 923 606.40      
10 E1 533 499 20.84      
10 E1 533 499 20.84      
11 E1 395 370 2.93      
11 E1 395 370 2.93      
12 E1 186 174 0.37      
12 E1 186 174 0.37      
13 E2 652 610 0.00      
13 E2 652 610 0.00      
14 E2 474 444 0.00      
14 E2 474 444 0.00      
15 E2 328 308 0.00      
15 E2 328 308 0.00      
16 E3 913 855 0.00      
16 E3 913 855 0.00      
17 E3 541 507 0.00      
17 E3 541 507 0.00      
18 E3 398 373 0.00      
18 E3 398 373 0.00      
19 E3 248 233 0.00      
19 E3 248 233 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8007.5 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 7499.0 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 MP2/6-31G**
ABC
0.04276 0.02230 0.02230

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.129
S2 0.000 0.000 -1.129
F3 0.000 1.610 1.134
F4 -1.610 0.000 1.134
F5 0.000 -1.610 1.134
F6 1.610 0.000 1.134
F7 0.000 0.000 2.724
F8 1.139 1.139 -1.134
F9 1.139 -1.139 -1.134
F10 -1.139 -1.139 -1.134
F11 -1.139 1.139 -1.134
F12 0.000 0.000 -2.724

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.25731.61051.61051.61051.61051.59502.77722.77722.77722.77723.8522
S22.25732.77722.77722.77722.77723.85221.61051.61051.61051.61051.5950
F31.61052.77722.27753.22092.27752.26292.58113.74143.74142.58114.1802
F41.61052.77722.27752.27753.22092.26293.74143.74142.58112.58114.1802
F51.61052.77723.22092.27752.27752.26293.74142.58112.58113.74144.1802
F61.61052.77722.27753.22092.27752.26292.58112.58113.74143.74144.1802
F71.59503.85222.26292.26292.26292.26294.18024.18024.18024.18025.4472
F82.77721.61052.58113.74143.74142.58114.18022.27753.22092.27752.2629
F92.77721.61053.74143.74142.58112.58114.18022.27752.27753.22092.2629
F102.77721.61053.74142.58112.58113.74144.18023.22092.27752.27752.2629
F112.77721.61052.58112.58113.74143.74144.18022.27753.22092.27752.2629
F123.85221.59504.18024.18024.18024.18025.44722.26292.26292.26292.2629

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 90.188 S1 S2 F9 90.188
S1 S2 F10 90.188 S1 S2 F11 90.188
S1 S2 F12 180.000 S2 S1 F3 90.188
S2 S1 F4 90.188 S2 S1 F5 90.188
S2 S1 F6 90.188 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.624
F3 S1 F6 89.999 F3 S1 F7 89.812
F4 S1 F5 89.999 F4 S1 F6 179.624
F4 S1 F7 89.812 F5 S1 F6 89.999
F5 S1 F7 89.812 F6 S1 F7 89.812
F8 S2 F9 89.999 F8 S2 F10 179.624
F8 S2 F11 89.999 F8 S2 F12 89.812
F9 S2 F10 89.999 F9 S2 F11 179.624
F9 S2 F12 89.812 F10 S2 F11 89.999
F10 S2 F12 89.812 F11 S2 F12 89.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability