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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1791.315661
Energy at 298.15K 
HF Energy-1789.086467
Nuclear repulsion energy1457.153745
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/cc-pVDZ
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 964 922 0.00      
2 A1 712 681 0.00      
3 A1 629 602 0.00      
4 A1 257 246 0.00      
5 B1 112 107 0.00      
6 B2 876 838 628.28      
7 B2 694 664 3.07      
8 B2 558 534 245.06      
9 E1 1007 963 638.07      
9 E1 1007 963 638.07      
10 E1 549 525 28.36      
10 E1 549 525 28.36      
11 E1 407 390 2.68      
11 E1 407 390 2.68      
12 E1 185 177 0.57      
12 E1 185 177 0.57      
13 E2 668 639 0.00      
13 E2 668 639 0.00      
14 E2 482 461 0.00      
14 E2 482 461 0.00      
15 E2 339 324 0.00      
15 E2 339 324 0.00      
16 E3 942 901 0.00      
16 E3 942 901 0.00      
17 E3 560 536 0.00      
17 E3 560 536 0.00      
18 E3 409 391 0.00      
18 E3 409 391 0.00      
19 E3 255 244 0.00      
19 E3 255 244 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8203.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7847.9 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/cc-pVDZ
ABC
0.04261 0.02205 0.02205

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.138
S2 0.000 0.000 -1.138
F3 0.000 1.613 1.144
F4 -1.613 0.000 1.144
F5 0.000 -1.613 1.144
F6 1.613 0.000 1.144
F7 0.000 0.000 2.738
F8 1.141 1.141 -1.144
F9 1.141 -1.141 -1.144
F10 -1.141 -1.141 -1.144
F11 -1.141 1.141 -1.144
F12 0.000 0.000 -2.738

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.27661.61341.61341.61341.61341.60002.79492.79492.79492.79493.8766
S22.27662.79492.79492.79492.79493.87661.61341.61341.61341.61341.6000
F31.61342.79492.28173.22692.28172.26842.59963.75783.75782.59964.2040
F41.61342.79492.28172.28173.22692.26843.75783.75782.59962.59964.2040
F51.61342.79493.22692.28172.28172.26843.75782.59962.59963.75784.2040
F61.61342.79492.28173.22692.28172.26842.59962.59963.75783.75784.2040
F71.60003.87662.26842.26842.26842.26844.20404.20404.20404.20405.4766
F82.79491.61342.59963.75783.75782.59964.20402.28173.22692.28172.2684
F92.79491.61343.75783.75782.59962.59964.20402.28172.28173.22692.2684
F102.79491.61343.75782.59962.59963.75784.20403.22692.28172.28172.2684
F112.79491.61342.59962.59963.75783.75784.20402.28173.22692.28172.2684
F123.87661.60004.20404.20404.20404.20405.47662.26842.26842.26842.2684

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 90.195 S1 S2 F9 90.195
S1 S2 F10 90.195 S1 S2 F11 90.195
S1 S2 F12 180.000 S2 S1 F3 90.195
S2 S1 F4 90.195 S2 S1 F5 90.195
S2 S1 F6 90.195 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.610
F3 S1 F6 89.999 F3 S1 F7 89.805
F4 S1 F5 89.999 F4 S1 F6 179.610
F4 S1 F7 89.805 F5 S1 F6 89.999
F5 S1 F7 89.805 F6 S1 F7 89.805
F8 S2 F9 89.999 F8 S2 F10 179.610
F8 S2 F11 89.999 F8 S2 F12 89.805
F9 S2 F10 89.999 F9 S2 F11 179.610
F9 S2 F12 89.805 F10 S2 F11 89.999
F10 S2 F12 89.805 F11 S2 F12 89.805
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability