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

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-1770.823324
Energy at 298.15K 
HF Energy-1770.823324
Nuclear repulsion energy1362.047337
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 M06-2X/STO-3G
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 935 935 0.00      
2 A1 652 652 0.00      
3 A1 495 495 0.00      
4 A1 170 170 0.00      
5 B1 29 29 0.00      
6 B2 840 840 334.30      
7 B2 646 646 2.39      
8 B2 407 407 254.26      
9 E1 982 982 243.76      
9 E1 982 982 243.76      
10 E1 395 395 26.07      
10 E1 395 395 26.07      
11 E1 264 264 2.83      
11 E1 264 264 2.83      
12 E1 83 83 0.86      
12 E1 83 83 0.86      
13 E2 638 638 0.00      
13 E2 638 638 0.00      
14 E2 329 329 0.00      
14 E2 329 329 0.00      
15 E2 222 222 0.00      
15 E2 222 222 0.00      
16 E3 969 969 0.00      
16 E3 969 969 0.00      
17 E3 400 400 0.00      
17 E3 400 400 0.00      
18 E3 279 279 0.00      
18 E3 279 279 0.00      
19 E3 149 149 0.00      
19 E3 149 149 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6797.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6797.0 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 M06-2X/STO-3G
ABC
0.03795 0.01891 0.01891

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.228
S2 0.000 0.000 -1.228
F3 0.000 1.710 1.273
F4 -1.710 0.000 1.273
F5 0.000 -1.710 1.273
F6 1.710 0.000 1.273
F7 0.000 0.000 2.931
F8 1.209 1.209 -1.273
F9 1.209 -1.209 -1.273
F10 -1.209 -1.209 -1.273
F11 -1.209 1.209 -1.273
F12 0.000 0.000 -2.931

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.45641.71031.71031.71031.71031.70273.03003.03003.03003.03004.1591
S22.45643.03003.03003.03003.03004.15911.71031.71031.71031.71031.7027
F31.71033.03002.41783.41932.41782.38132.86324.05774.05772.86324.5385
F41.71033.03002.41782.41783.41932.38134.05774.05772.86322.86324.5385
F51.71033.03003.41932.41782.41782.38134.05772.86322.86324.05774.5385
F61.71033.03002.41783.41932.41782.38132.86322.86324.05774.05774.5385
F71.70274.15912.38132.38132.38132.38134.53854.53854.53854.53855.8618
F83.03001.71032.86324.05774.05772.86324.53852.41783.41932.41782.3813
F93.03001.71034.05774.05772.86322.86324.53852.41782.41783.41932.3813
F103.03001.71034.05772.86322.86324.05774.53853.41932.41782.41782.3813
F113.03001.71032.86322.86324.05774.05774.53852.41783.41932.41782.3813
F124.15911.70274.53854.53854.53854.53855.86182.38132.38132.38132.3813

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 91.512 S1 S2 F9 91.512
S1 S2 F10 91.512 S1 S2 F11 91.512
S1 S2 F12 180.000 S2 S1 F3 91.512
S2 S1 F4 91.512 S2 S1 F5 91.512
S2 S1 F6 91.512 S2 S1 F7 180.000
F3 S1 F4 89.960 F3 S1 F5 176.977
F3 S1 F6 89.960 F3 S1 F7 88.488
F4 S1 F5 89.960 F4 S1 F6 176.977
F4 S1 F7 88.488 F5 S1 F6 89.960
F5 S1 F7 88.488 F6 S1 F7 88.488
F8 S2 F9 89.960 F8 S2 F10 176.977
F8 S2 F11 89.960 F8 S2 F12 88.488
F9 S2 F10 89.960 F9 S2 F11 176.977
F9 S2 F12 88.488 F10 S2 F11 89.960
F10 S2 F12 88.488 F11 S2 F12 88.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.960      
2 S 0.960      
3 F -0.196      
4 F -0.196      
5 F -0.196      
6 F -0.196      
7 F -0.177      
8 F -0.196      
9 F -0.196      
10 F -0.196      
11 F -0.196      
12 F -0.177      


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 -69.013 0.000 0.000
y 0.000 -69.013 0.000
z 0.000 0.000 -68.541
Traceless
 xyz
x -0.236 0.000 0.000
y 0.000 -0.236 0.000
z 0.000 0.000 0.472
Polar
3z2-r20.944
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 5.646 0.000 0.000
y 0.000 5.646 0.000
z 0.000 0.000 11.636


<r2> (average value of r2) Å2
<r2> 573.091
(<r2>)1/2 23.939