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

using model chemistry: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-1793.490074
Energy at 298.15K 
HF Energy-1792.800282
Nuclear repulsion energy1460.190912
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 B2PLYP/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 930 883 0.00      
2 A1 687 652 0.00      
3 A1 601 570 0.00      
4 A1 248 236 0.00      
5 B1 111 105 0.00      
6 B2 844 801 580.36      
7 B2 666 632 0.92      
8 B2 526 499 235.22      
9 E2 969 920 587.73      
9 E2 969 920 587.73      
10 E2 899 853 0.00      
10 E2 899 853 0.00      
11 E2 642 609 0.00      
11 E2 642 609 0.00      
12 E2 533 506 0.00      
12 E2 533 506 0.00      
13 E2 526 499 18.72      
13 E2 526 499 18.72      
14 E2 466 442 0.00      
14 E2 466 442 0.00      
15 E2 392 372 0.00      
15 E2 392 372 0.00      
16 E2 386 367 2.63      
16 E2 386 367 2.63      
17 E2 320 304 0.00      
17 E2 320 304 0.00      
18 E2 239 227 0.00      
18 E2 239 227 0.00      
19 E2 178 169 0.40      
19 E2 178 169 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 7856.4 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 7457.3 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 B2PLYP/6-31G*
ABC
0.04273 0.02217 0.02217

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.136
S2 0.000 0.000 -1.136
F3 0.000 1.611 1.140
F4 -1.611 0.000 1.140
F5 0.000 -1.611 1.140
F6 1.611 0.000 1.140
F7 0.000 0.000 2.730
F8 1.139 1.139 -1.140
F9 1.139 -1.139 -1.140
F10 -1.139 -1.139 -1.140
F11 -1.139 1.139 -1.140
F12 0.000 0.000 -2.730

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.27161.61121.61121.61121.61121.59422.78862.78862.78862.78863.8658
S22.27162.78862.78862.78862.78863.86581.61121.61121.61121.61121.5942
F31.61122.78862.27853.22232.27852.26342.59253.75013.75012.59254.1922
F41.61122.78862.27852.27853.22232.26343.75013.75012.59252.59254.1922
F51.61122.78863.22232.27852.27852.26343.75012.59252.59253.75014.1922
F61.61122.78862.27853.22232.27852.26342.59252.59253.75013.75014.1922
F71.59423.86582.26342.26342.26342.26344.19224.19224.19224.19225.4599
F82.78861.61122.59253.75013.75012.59254.19222.27853.22232.27852.2634
F92.78861.61123.75013.75012.59252.59254.19222.27852.27853.22232.2634
F102.78861.61123.75012.59252.59253.75014.19223.22232.27852.27852.2634
F112.78861.61122.59252.59253.75013.75014.19222.27853.22232.27852.2634
F123.86581.59424.19224.19224.19224.19225.45992.26342.26342.26342.2634

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 90.158 S1 S2 F9 90.158
S1 S2 F10 90.158 S1 S2 F11 90.158
S1 S2 F12 180.000 S2 S1 F3 90.158
S2 S1 F4 90.158 S2 S1 F5 90.158
S2 S1 F6 90.158 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.683
F3 S1 F6 90.000 F3 S1 F7 89.842
F4 S1 F5 90.000 F4 S1 F6 179.683
F4 S1 F7 89.842 F5 S1 F6 90.000
F5 S1 F7 89.842 F6 S1 F7 89.842
F8 S2 F9 90.000 F8 S2 F10 179.683
F8 S2 F11 90.000 F8 S2 F12 89.842
F9 S2 F10 90.000 F9 S2 F11 179.683
F9 S2 F12 89.842 F10 S2 F11 90.000
F10 S2 F12 89.842 F11 S2 F12 89.842
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.543      
2 S 1.543      
3 F -0.317      
4 F -0.317      
5 F -0.317      
6 F -0.317      
7 F -0.276      
8 F -0.317      
9 F -0.317      
10 F -0.317      
11 F -0.317      
12 F -0.276      


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 -75.936 0.000 0.000
y 0.000 -75.936 0.000
z 0.000 0.000 -75.182
Traceless
 xyz
x -0.377 0.000 0.000
y 0.000 -0.377 0.000
z 0.000 0.000 0.754
Polar
3z2-r21.508
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 6.653 0.000 0.000
y 0.000 6.653 0.000
z 0.000 0.000 8.606


<r2> (average value of r2) Å2
<r2> 503.215
(<r2>)1/2 22.432