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

using model chemistry: LSDA/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 LSDA/cc-pVDZ
 hartrees
Energy at 0K-1788.119342
Energy at 298.15K 
HF Energy-1788.119342
Nuclear repulsion energy1455.682958
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 LSDA/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 928 918 0.00      
2 A1 681 674 0.00      
3 A1 582 576 0.00      
4 A1 241 238 0.00      
5 B1 97 96 0.00      
6 B2 849 839 563.78      
7 B2 654 647 0.20      
8 B2 517 511 216.89      
9 E1 971 960 591.87      
9 E1 971 960 591.87      
10 E1 505 499 18.61      
10 E1 505 499 18.61      
11 E1 368 364 2.09      
11 E1 368 364 2.09      
12 E1 164 162 0.49      
12 E1 164 162 0.49      
13 E2 642 635 0.00      
13 E2 642 635 0.00      
14 E2 442 437 0.00      
14 E2 442 437 0.00      
15 E2 305 301 0.00      
15 E2 305 301 0.00      
16 E3 899 890 0.00      
16 E3 899 890 0.00      
17 E3 512 507 0.00      
17 E3 512 507 0.00      
18 E3 373 369 0.00      
18 E3 373 369 0.00      
19 E3 227 225 0.00      
19 E3 227 225 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7682.6 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 7598.1 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 LSDA/cc-pVDZ
ABC
0.04221 0.02215 0.02215

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.135
S2 0.000 0.000 -1.135
F3 0.000 1.621 1.132
F4 -1.621 0.000 1.132
F5 0.000 -1.621 1.132
F6 1.621 0.000 1.132
F7 0.000 0.000 2.736
F8 1.146 1.146 -1.132
F9 1.146 -1.146 -1.132
F10 -1.146 -1.146 -1.132
F11 -1.146 1.146 -1.132
F12 0.000 0.000 -2.736

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.27001.62091.62091.62091.62091.60142.78652.78652.78652.78653.8715
S22.27002.78652.78652.78652.78653.87151.62091.62091.62091.62091.6014
F31.62092.78652.29233.24182.29232.28102.58093.75403.75402.58094.1939
F41.62092.78652.29232.29233.24182.28103.75403.75402.58092.58094.1939
F51.62092.78653.24182.29232.29232.28103.75402.58092.58093.75404.1939
F61.62092.78652.29233.24182.29232.28102.58092.58093.75403.75404.1939
F71.60143.87152.28102.28102.28102.28104.19394.19394.19394.19395.4729
F82.78651.62092.58093.75403.75402.58094.19392.29233.24182.29232.2810
F92.78651.62093.75403.75402.58092.58094.19392.29232.29233.24182.2810
F102.78651.62093.75402.58092.58093.75404.19393.24182.29232.29232.2810
F112.78651.62092.58092.58093.75403.75404.19392.29233.24182.29232.2810
F123.87151.60144.19394.19394.19394.19395.47292.28102.28102.28102.2810

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 89.878 S1 S2 F9 89.878
S1 S2 F10 89.878 S1 S2 F11 89.878
S1 S2 F12 180.000 S2 S1 F3 89.878
S2 S1 F4 89.878 S2 S1 F5 89.878
S2 S1 F6 89.878 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.755
F3 S1 F6 90.000 F3 S1 F7 90.122
F4 S1 F5 90.000 F4 S1 F6 179.755
F4 S1 F7 90.122 F5 S1 F6 90.000
F5 S1 F7 90.122 F6 S1 F7 90.122
F8 S2 F9 90.000 F8 S2 F10 179.755
F8 S2 F11 90.000 F8 S2 F12 90.122
F9 S2 F10 90.000 F9 S2 F11 179.755
F9 S2 F12 90.122 F10 S2 F11 90.000
F10 S2 F12 90.122 F11 S2 F12 90.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.972      
2 S 0.972      
3 F -0.199      
4 F -0.199      
5 F -0.199      
6 F -0.199      
7 F -0.175      
8 F -0.199      
9 F -0.199      
10 F -0.199      
11 F -0.199      
12 F -0.175      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -76.020 0.000 0.000
y 0.000 -76.020 0.000
z 0.000 0.000 -74.763
Traceless
 xyz
x -0.628 0.000 0.000
y 0.000 -0.628 0.000
z 0.000 0.000 1.257
Polar
3z2-r22.513
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.537 0.000 0.000
y 0.000 6.537 0.000
z 0.000 0.000 8.574


<r2> (average value of r2) Å2
<r2> 504.593
(<r2>)1/2 22.463