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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1781.664783
Energy at 298.15K 
HF Energy-1780.198798
Nuclear repulsion energy1494.079151
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/3-21G*
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 1051 1005 0.00      
2 A1 772 739 0.00      
3 A1 666 637 0.00      
4 A1 299 286 0.00      
5 B1 124 119 0.00      
6 B2 955 913 581.19      
7 B2 753 720 1.97      
8 B2 591 565 282.74      
9 E1 1095 1047 582.31      
9 E1 1095 1047 582.31      
10 E1 572 548 43.28      
10 E1 572 548 43.28      
11 E1 429 410 7.77      
11 E1 429 410 7.77      
12 E1 200 192 1.10      
12 E1 200 192 1.10      
13 E2 727 695 0.00      
13 E2 727 695 0.00      
14 E2 505 483 0.00      
14 E2 505 483 0.00      
15 E2 359 343 0.00      
15 E2 359 343 0.00      
16 E3 1024 980 0.00      
16 E3 1024 980 0.00      
17 E3 576 551 0.00      
17 E3 576 551 0.00      
18 E3 427 409 0.00      
18 E3 427 409 0.00      
19 E3 272 260 0.00      
19 E3 272 260 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8790.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8408.5 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 CCD/3-21G*
ABC
0.04401 0.02354 0.02354

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.082
S2 0.000 0.000 -1.082
F3 0.000 1.588 1.091
F4 -1.588 0.000 1.091
F5 0.000 -1.588 1.091
F6 1.588 0.000 1.091
F7 0.000 0.000 2.660
F8 1.123 1.123 -1.091
F9 1.123 -1.123 -1.091
F10 -1.123 -1.123 -1.091
F11 -1.123 1.123 -1.091
F12 0.000 0.000 -2.660

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.16361.58761.58761.58761.58761.57822.69122.69122.69122.69123.7418
S22.16362.69122.69122.69122.69123.74181.58761.58761.58761.58761.5782
F31.58762.69122.24523.17522.24522.23192.49793.65633.65632.49794.0733
F41.58762.69122.24522.24523.17522.23193.65633.65632.49792.49794.0733
F51.58762.69123.17522.24522.24522.23193.65632.49792.49793.65634.0733
F61.58762.69122.24523.17522.24522.23192.49792.49793.65633.65634.0733
F71.57823.74182.23192.23192.23192.23194.07334.07334.07334.07335.3200
F82.69121.58762.49793.65633.65632.49794.07332.24523.17522.24522.2319
F92.69121.58763.65633.65632.49792.49794.07332.24522.24523.17522.2319
F102.69121.58763.65632.49792.49793.65634.07333.17522.24522.24522.2319
F112.69121.58762.49792.49793.65633.65634.07332.24523.17522.24522.2319
F123.74181.57824.07334.07334.07334.07335.32002.23192.23192.23192.2319

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 90.341 S1 S2 F9 90.341
S1 S2 F10 90.341 S1 S2 F11 90.341
S1 S2 F12 180.000 S2 S1 F3 90.341
S2 S1 F4 90.341 S2 S1 F5 90.341
S2 S1 F6 90.341 S2 S1 F7 180.000
F3 S1 F4 89.998 F3 S1 F5 179.318
F3 S1 F6 89.998 F3 S1 F7 89.659
F4 S1 F5 89.998 F4 S1 F6 179.318
F4 S1 F7 89.659 F5 S1 F6 89.998
F5 S1 F7 89.659 F6 S1 F7 89.659
F8 S2 F9 89.998 F8 S2 F10 179.318
F8 S2 F11 89.998 F8 S2 F12 89.659
F9 S2 F10 89.998 F9 S2 F11 179.318
F9 S2 F12 89.659 F10 S2 F11 89.998
F10 S2 F12 89.659 F11 S2 F12 89.659
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability