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

using model chemistry: MP2=FULL/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=FULL/6-31G**
 hartrees
Energy at 0K-1791.206035
Energy at 298.15K 
HF Energy-1789.053670
Nuclear repulsion energy1465.821908
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 949 887 0.00      
2 A1 704 658 0.00      
3 A1 617 576 0.00      
4 A1 262 245 0.00      
5 B1 124 116 0.00      
6 B2 860 803 587.87      
7 B2 683 638 1.89      
8 B2 540 504 235.87      
9 E1 990 925 609.22      
9 E1 990 925 609.22      
10 E1 538 503 20.91      
10 E1 538 503 20.91      
11 E1 399 373 2.99      
11 E1 399 373 2.99      
12 E1 189 176 0.37      
12 E1 189 176 0.37      
13 E2 656 613 0.00      
13 E2 656 613 0.00      
14 E2 479 448 0.00      
14 E2 479 448 0.00      
15 E2 332 310 0.00      
15 E2 332 310 0.00      
16 E3 916 856 0.00      
16 E3 916 856 0.00      
17 E3 546 510 0.00      
17 E3 546 510 0.00      
18 E3 402 376 0.00      
18 E3 402 376 0.00      
19 E3 252 235 0.00      
19 E3 252 235 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8067.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7538.3 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/6-31G**
ABC
0.04292 0.02240 0.02240

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.126
S2 0.000 0.000 -1.126
F3 0.000 1.608 1.131
F4 -1.608 0.000 1.131
F5 0.000 -1.608 1.131
F6 1.608 0.000 1.131
F7 0.000 0.000 2.718
F8 1.137 1.137 -1.131
F9 1.137 -1.137 -1.131
F10 -1.137 -1.137 -1.131
F11 -1.137 1.137 -1.131
F12 0.000 0.000 -2.718

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.25181.60761.60761.60761.60761.59182.77092.77092.77092.77093.8436
S22.25182.77092.77092.77092.77093.84361.60761.60761.60761.60761.5918
F31.60762.77092.27353.21532.27352.25882.57493.73373.73372.57494.1709
F41.60762.77092.27352.27353.21532.25883.73373.73372.57492.57494.1709
F51.60762.77093.21532.27352.27352.25883.73372.57492.57493.73374.1709
F61.60762.77092.27353.21532.27352.25882.57492.57493.73373.73374.1709
F71.59183.84362.25882.25882.25882.25884.17094.17094.17094.17095.4354
F82.77091.60762.57493.73373.73372.57494.17092.27353.21532.27352.2588
F92.77091.60763.73373.73372.57492.57494.17092.27352.27353.21532.2588
F102.77091.60763.73372.57492.57493.73374.17093.21532.27352.27352.2588
F112.77091.60762.57492.57493.73373.73374.17092.27353.21532.27352.2588
F123.84361.59184.17094.17094.17094.17095.43542.25882.25882.25882.2588

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 90.180 S1 S2 F9 90.180
S1 S2 F10 90.180 S1 S2 F11 90.180
S1 S2 F12 180.000 S2 S1 F3 90.180
S2 S1 F4 90.180 S2 S1 F5 90.180
S2 S1 F6 90.180 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.640
F3 S1 F6 89.999 F3 S1 F7 89.820
F4 S1 F5 89.999 F4 S1 F6 179.640
F4 S1 F7 89.820 F5 S1 F6 89.999
F5 S1 F7 89.820 F6 S1 F7 89.820
F8 S2 F9 89.999 F8 S2 F10 179.640
F8 S2 F11 89.999 F8 S2 F12 89.820
F9 S2 F10 89.999 F9 S2 F11 179.640
F9 S2 F12 89.820 F10 S2 F11 89.999
F10 S2 F12 89.820 F11 S2 F12 89.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability