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

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-1792.137503
Energy at 298.15K 
HF Energy-1789.462753
Nuclear repulsion energy1453.019349
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=FULL/TZVP
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 896 854 0.00      
2 A1 657 626 0.00      
3 A1 608 579 0.00      
4 A1 232 221 0.00      
5 B1 100 95 0.00      
6 B2 809 771 692.42      
7 B2 645 615 12.95      
8 B2 524 499 247.94      
9 E1 929 885 711.30      
9 E1 929 885 711.30      
10 E1 547 522 18.19      
10 E1 547 522 18.19      
11 E1 398 380 1.73      
11 E1 398 380 1.73      
12 E1 173 164 0.40      
12 E1 173 164 0.40      
13 E2 607 579 0.00      
13 E2 607 579 0.00      
14 E2 485 462 0.00      
14 E2 485 462 0.00      
15 E2 324 309 0.00      
15 E2 324 309 0.00      
16 E3 854 814 0.00      
16 E3 854 814 0.00      
17 E3 556 530 0.00      
17 E3 556 530 0.00      
18 E3 408 389 0.00      
18 E3 408 389 0.00      
19 E3 240 228 0.00      
19 E3 240 228 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7756.6 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 7389.8 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=FULL/TZVP
ABC
0.04293 0.02167 0.02167

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.164
S2 0.000 0.000 -1.164
F3 0.000 1.607 1.167
F4 -1.607 0.000 1.167
F5 0.000 -1.607 1.167
F6 1.607 0.000 1.167
F7 0.000 0.000 2.754
F8 1.137 1.137 -1.167
F9 1.137 -1.137 -1.167
F10 -1.137 -1.137 -1.167
F11 -1.137 1.137 -1.167
F12 0.000 0.000 -2.754

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.32811.60741.60741.60741.60741.58942.83142.83142.83142.83143.9176
S22.32812.83142.83142.83142.83143.91761.60741.60741.60741.60741.5894
F31.60742.83142.27323.21482.27322.25862.63813.77723.77722.63814.2371
F41.60742.83142.27322.27323.21482.25863.77723.77722.63812.63814.2371
F51.60742.83143.21482.27322.27322.25863.77722.63812.63813.77724.2371
F61.60742.83142.27323.21482.27322.25862.63812.63813.77723.77724.2371
F71.58943.91762.25862.25862.25862.25864.23714.23714.23714.23715.5070
F82.83141.60742.63813.77723.77722.63814.23712.27323.21482.27322.2586
F92.83141.60743.77723.77722.63812.63814.23712.27322.27323.21482.2586
F102.83141.60743.77722.63812.63813.77724.23713.21482.27322.27322.2586
F112.83141.60742.63812.63813.77723.77724.23712.27323.21482.27322.2586
F123.91761.58944.23714.23714.23714.23715.50702.25862.25862.25862.2586

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 90.099 S1 S2 F9 90.099
S1 S2 F10 90.099 S1 S2 F11 90.099
S1 S2 F12 180.000 S2 S1 F3 90.099
S2 S1 F4 90.099 S2 S1 F5 90.099
S2 S1 F6 90.099 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.803
F3 S1 F6 90.000 F3 S1 F7 89.901
F4 S1 F5 90.000 F4 S1 F6 179.803
F4 S1 F7 89.901 F5 S1 F6 90.000
F5 S1 F7 89.901 F6 S1 F7 89.901
F8 S2 F9 90.000 F8 S2 F10 179.803
F8 S2 F11 90.000 F8 S2 F12 89.901
F9 S2 F10 90.000 F9 S2 F11 179.803
F9 S2 F12 89.901 F10 S2 F11 90.000
F10 S2 F12 89.901 F11 S2 F12 89.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability