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

using model chemistry: CCD/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 CCD/TZVP
 hartrees
Energy at 0K-1791.864765
Energy at 298.15K 
HF Energy-1789.471302
Nuclear repulsion energy1464.881421
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 CCD/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 935 886 0.00      
2 A1 697 660 0.00      
3 A1 632 599 0.00      
4 A1 245 232 0.00      
5 B1 104 98 0.00      
6 B2 842 799 689.38      
7 B2 680 645 13.72      
8 B2 548 519 263.12      
9 E1 977 926 714.17      
9 E1 977 926 714.17      
10 E1 568 538 25.31      
10 E1 568 538 25.31      
11 E1 414 393 2.26      
11 E1 414 393 2.26      
12 E1 179 170 0.51      
12 E1 179 170 0.51      
13 E2 640 606 0.00      
13 E2 640 606 0.00      
14 E2 502 476 0.00      
14 E2 502 476 0.00      
15 E2 339 321 0.00      
15 E2 339 321 0.00      
16 E3 906 859 0.00      
16 E3 906 859 0.00      
17 E3 577 547 0.00      
17 E3 577 547 0.00      
18 E3 424 402 0.00      
18 E3 424 402 0.00      
19 E3 251 238 0.00      
19 E3 251 238 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8116.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 7694.4 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 CCD/TZVP
ABC
0.04368 0.02201 0.02201

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.154
S2 0.000 0.000 -1.154
F3 0.000 1.593 1.159
F4 -1.593 0.000 1.159
F5 0.000 -1.593 1.159
F6 1.593 0.000 1.159
F7 0.000 0.000 2.734
F8 1.127 1.127 -1.159
F9 1.127 -1.127 -1.159
F10 -1.127 -1.127 -1.159
F11 -1.127 1.127 -1.159
F12 0.000 0.000 -2.734

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.30721.59341.59341.59341.59341.58012.80822.80822.80822.80823.8873
S22.30722.80822.80822.80822.80823.88731.59341.59341.59341.59341.5801
F31.59342.80822.25343.18692.25342.24042.61883.74703.74702.61884.2060
F41.59342.80822.25342.25343.18692.24043.74703.74702.61882.61884.2060
F51.59342.80823.18692.25342.25342.24043.74702.61882.61883.74704.2060
F61.59342.80822.25343.18692.25342.24042.61882.61883.74703.74704.2060
F71.58013.88732.24042.24042.24042.24044.20604.20604.20604.20605.4674
F82.80821.59342.61883.74703.74702.61884.20602.25343.18692.25342.2404
F92.80821.59343.74703.74702.61882.61884.20602.25342.25343.18692.2404
F102.80821.59343.74702.61882.61883.74704.20603.18692.25342.25342.2404
F112.80821.59342.61882.61883.74703.74704.20602.25343.18692.25342.2404
F123.88731.58014.20604.20604.20604.20605.46742.24042.24042.24042.2404

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 90.186 S1 S2 F9 90.186
S1 S2 F10 90.186 S1 S2 F11 90.186
S1 S2 F12 180.000 S2 S1 F3 90.186
S2 S1 F4 90.186 S2 S1 F5 90.186
S2 S1 F6 90.186 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.628
F3 S1 F6 89.999 F3 S1 F7 89.814
F4 S1 F5 89.999 F4 S1 F6 179.628
F4 S1 F7 89.814 F5 S1 F6 89.999
F5 S1 F7 89.814 F6 S1 F7 89.814
F8 S2 F9 89.999 F8 S2 F10 179.628
F8 S2 F11 89.999 F8 S2 F12 89.814
F9 S2 F10 89.999 F9 S2 F11 179.628
F9 S2 F12 89.814 F10 S2 F11 89.999
F10 S2 F12 89.814 F11 S2 F12 89.814
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability