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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-1791.100249
Energy at 298.15K 
HF Energy-1789.313918
Nuclear repulsion energy1494.451418
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 CID/6-311G*
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 1011 939 0.00      
2 A1 747 694 0.00      
3 A1 679 631 0.00      
4 A1 278 259 0.00      
5 B1 120 111 0.00      
6 B2 892 829 731.45      
7 B2 728 676 31.06      
8 B2 579 538 309.75      
9 E1 1028 955 788.59      
9 E1 1028 955 788.59      
10 E1 602 559 37.92      
10 E1 602 559 37.92      
11 E1 443 411 4.21      
11 E1 443 411 4.21      
12 E1 197 183 0.70      
12 E1 197 183 0.70      
13 E2 673 625 0.00      
13 E2 673 625 0.00      
14 E2 532 494 0.00      
14 E2 532 494 0.00      
15 E2 366 340 0.00      
15 E2 366 340 0.00      
16 E3 945 878 0.00      
16 E3 945 878 0.00      
17 E3 613 569 0.00      
17 E3 613 569 0.00      
18 E3 451 419 0.00      
18 E3 451 419 0.00      
19 E3 277 257 0.00      
19 E3 277 257 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8642.0 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 8029.3 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 CID/6-311G*
ABC
0.04526 0.02300 0.02300

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.124
S2 0.000 0.000 -1.124
F3 0.000 1.566 1.129
F4 -1.566 0.000 1.129
F5 0.000 -1.566 1.129
F6 1.566 0.000 1.129
F7 0.000 0.000 2.677
F8 1.107 1.107 -1.129
F9 1.107 -1.107 -1.129
F10 -1.107 -1.107 -1.129
F11 -1.107 1.107 -1.129
F12 0.000 0.000 -2.677

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.24771.56551.56551.56551.56551.55292.74342.74342.74342.74343.8005
S22.24772.74342.74342.74342.74343.80051.56551.56551.56551.56551.5529
F31.56552.74342.21403.13102.21402.20142.55633.66973.66972.55634.1152
F41.56552.74342.21402.21403.13102.20143.66973.66972.55632.55634.1152
F51.56552.74343.13102.21402.21402.20143.66972.55632.55633.66974.1152
F61.56552.74342.21403.13102.21402.20142.55632.55633.66973.66974.1152
F71.55293.80052.20142.20142.20142.20144.11524.11524.11524.11525.3534
F82.74341.56552.55633.66973.66972.55634.11522.21403.13102.21402.2014
F92.74341.56553.66973.66972.55632.55634.11522.21402.21403.13102.2014
F102.74341.56553.66972.55632.55633.66974.11523.13102.21402.21402.2014
F112.74341.56552.55632.55633.66973.66974.11522.21403.13102.21402.2014
F123.80051.55294.11524.11524.11524.11525.35342.20142.20142.20142.2014

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 90.192 S1 S2 F9 90.192
S1 S2 F10 90.192 S1 S2 F11 90.192
S1 S2 F12 180.000 S2 S1 F3 90.192
S2 S1 F4 90.192 S2 S1 F5 90.192
S2 S1 F6 90.192 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.617
F3 S1 F6 89.999 F3 S1 F7 89.808
F4 S1 F5 89.999 F4 S1 F6 179.617
F4 S1 F7 89.808 F5 S1 F6 89.999
F5 S1 F7 89.808 F6 S1 F7 89.808
F8 S2 F9 89.999 F8 S2 F10 179.617
F8 S2 F11 89.999 F8 S2 F12 89.808
F9 S2 F10 89.999 F9 S2 F11 179.617
F9 S2 F12 89.808 F10 S2 F11 89.999
F10 S2 F12 89.808 F11 S2 F12 89.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability