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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-1791.110326
Energy at 298.15K 
HF Energy-1789.058234
Nuclear repulsion energy1471.509778
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 MP3/6-31G*
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 970 911 0.00      
2 A1 723 678 0.00      
3 A1 631 592 0.00      
4 A1 268 252 0.00      
5 B1 124 117 0.00      
6 B2 877 823 598.32      
7 B2 700 657 2.65      
8 B2 552 518 246.14      
9 E1 1016 954 620.76      
9 E1 1016 954 620.76      
10 E1 549 515 24.46      
10 E1 549 515 24.46      
11 E1 408 383 3.25      
11 E1 408 383 3.25      
12 E1 191 179 0.43      
12 E1 191 179 0.43      
13 E2 672 631 0.00      
13 E2 672 631 0.00      
14 E2 487 457 0.00      
14 E2 487 457 0.00      
15 E2 340 319 0.00      
15 E2 340 319 0.00      
16 E3 946 888 0.00      
16 E3 946 888 0.00      
17 E3 558 524 0.00      
17 E3 558 524 0.00      
18 E3 411 386 0.00      
18 E3 411 386 0.00      
19 E3 258 242 0.00      
19 E3 258 242 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8257.5 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7750.5 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 MP3/6-31G*
ABC
0.04334 0.02253 0.02253

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.123
S2 0.000 0.000 -1.123
F3 0.000 1.600 1.130
F4 -1.600 0.000 1.130
F5 0.000 -1.600 1.130
F6 1.600 0.000 1.130
F7 0.000 0.000 2.709
F8 1.131 1.131 -1.130
F9 1.131 -1.131 -1.130
F10 -1.131 -1.131 -1.130
F11 -1.131 1.131 -1.130
F12 0.000 0.000 -2.709

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.24521.59971.59971.59971.59971.58632.76322.76322.76322.76323.8315
S22.24522.76322.76322.76322.76323.83151.59971.59971.59971.59971.5863
F31.59972.76322.26233.19932.26232.24732.57123.72143.72142.57124.1593
F41.59972.76322.26232.26233.19932.24733.72143.72142.57122.57124.1593
F51.59972.76323.19932.26232.26232.24733.72142.57122.57123.72144.1593
F61.59972.76322.26233.19932.26232.24732.57122.57123.72143.72144.1593
F71.58633.83152.24732.24732.24732.24734.15934.15934.15934.15935.4179
F82.76321.59972.57123.72143.72142.57124.15932.26233.19932.26232.2473
F92.76321.59973.72143.72142.57122.57124.15932.26232.26233.19932.2473
F102.76321.59973.72142.57122.57123.72144.15933.19932.26232.26232.2473
F112.76321.59972.57122.57123.72143.72144.15932.26233.19932.26232.2473
F123.83151.58634.15934.15934.15934.15935.41792.24732.24732.24732.2473

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 90.282 S1 S2 F9 90.282
S1 S2 F10 90.282 S1 S2 F11 90.282
S1 S2 F12 180.000 S2 S1 F3 90.282
S2 S1 F4 90.282 S2 S1 F5 90.282
S2 S1 F6 90.282 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.436
F3 S1 F6 89.999 F3 S1 F7 89.718
F4 S1 F5 89.999 F4 S1 F6 179.436
F4 S1 F7 89.718 F5 S1 F6 89.999
F5 S1 F7 89.718 F6 S1 F7 89.718
F8 S2 F9 89.999 F8 S2 F10 179.436
F8 S2 F11 89.999 F8 S2 F12 89.718
F9 S2 F10 89.999 F9 S2 F11 179.436
F9 S2 F12 89.718 F10 S2 F11 89.999
F10 S2 F12 89.718 F11 S2 F12 89.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability