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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-1789.493327
Energy at 298.15K 
HF Energy-1788.364042
Nuclear repulsion energy1365.093094
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 CISD/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 907 850 0.00      
2 A1 644 604 0.00      
3 A1 505 474 0.00      
4 A1 189 177 0.00      
5 B1 78 74 0.00      
6 B2 856 802 481.22      
7 B2 631 592 14.41      
8 B2 418 392 463.14      
9 E1 945 886 436.24      
9 E1 945 886 436.24      
10 E1 419 393 41.72      
10 E1 419 393 41.72      
11 E1 296 277 4.53      
11 E1 296 277 4.53      
12 E1 127 119 0.73      
12 E1 127 119 0.73      
13 E2 630 591 0.00      
13 E2 630 591 0.00      
14 E2 365 342 0.00      
14 E2 365 342 0.00      
15 E2 239 224 0.00      
15 E2 239 224 0.00      
16 E3 896 840 0.00      
16 E3 896 840 0.00      
17 E3 420 393 0.00      
17 E3 420 393 0.00      
18 E3 297 278 0.00      
18 E3 297 278 0.00      
19 E3 175 164 0.00      
19 E3 175 164 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6920.5 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 6490.1 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 CISD/6-31G
ABC
0.03782 0.01916 0.01916

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.247
S2 0.000 0.000 -1.247
F3 0.000 1.713 1.235
F4 -1.713 0.000 1.235
F5 0.000 -1.713 1.235
F6 1.713 0.000 1.235
F7 0.000 0.000 2.929
F8 1.211 1.211 -1.235
F9 1.211 -1.211 -1.235
F10 -1.211 -1.211 -1.235
F11 -1.211 1.211 -1.235
F12 0.000 0.000 -2.929

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.49341.71261.71261.71261.71261.68243.01503.01503.01503.01504.1759
S22.49343.01503.01503.01503.01504.17591.71261.71261.71261.71261.6824
F31.71263.01502.42203.42522.42202.40922.79574.01394.01392.79574.5023
F41.71263.01502.42202.42203.42522.40924.01394.01392.79572.79574.5023
F51.71263.01503.42522.42202.42202.40924.01392.79572.79574.01394.5023
F61.71263.01502.42203.42522.42202.40922.79572.79574.01394.01394.5023
F71.68244.17592.40922.40922.40922.40924.50234.50234.50234.50235.8583
F83.01501.71262.79574.01394.01392.79574.50232.42203.42522.42202.4092
F93.01501.71264.01394.01392.79572.79574.50232.42202.42203.42522.4092
F103.01501.71264.01392.79572.79574.01394.50233.42522.42202.42202.4092
F113.01501.71262.79572.79574.01394.01394.50232.42203.42522.42202.4092
F124.17591.68244.50234.50234.50234.50235.85832.40922.40922.40922.4092

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 89.598 S1 S2 F9 89.598
S1 S2 F10 89.598 S1 S2 F11 89.598
S1 S2 F12 180.000 S2 S1 F3 89.598
S2 S1 F4 89.598 S2 S1 F5 89.598
S2 S1 F6 89.598 S2 S1 F7 180.000
F3 S1 F4 89.997 F3 S1 F5 179.196
F3 S1 F6 89.997 F3 S1 F7 90.402
F4 S1 F5 89.997 F4 S1 F6 179.196
F4 S1 F7 90.402 F5 S1 F6 89.997
F5 S1 F7 90.402 F6 S1 F7 90.402
F8 S2 F9 89.997 F8 S2 F10 179.196
F8 S2 F11 89.997 F8 S2 F12 90.402
F9 S2 F10 89.997 F9 S2 F11 179.196
F9 S2 F12 90.402 F10 S2 F11 89.997
F10 S2 F12 90.402 F11 S2 F12 90.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability