return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-1794.678708
Energy at 298.15K 
HF Energy-1794.678708
Nuclear repulsion energy1452.116375
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 wB97X-D/TZVP
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 902 861 0.00      
2 A1 665 635 0.00      
3 A1 599 572 0.00      
4 A1 198 190 0.00      
5 B1 46i 44i 0.00      
6 B2 810 773 700.71      
7 B2 648 619 10.90      
8 B2 517 494 275.54      
9 E1 932 890 727.99      
9 E1 932 890 727.99      
10 E1 541 517 19.26      
10 E1 541 517 19.26      
11 E1 377 360 1.59      
11 E1 377 360 1.59      
12 E1 123 118 0.73      
12 E1 123 118 0.73      
13 E2 609 582 0.00      
13 E2 609 582 0.00      
14 E2 472 451 0.00      
14 E2 472 451 0.00      
15 E2 299 285 0.00      
15 E2 299 285 0.00      
16 E3 859 820 0.00      
16 E3 859 820 0.00      
17 E3 547 523 0.00      
17 E3 547 523 0.00      
18 E3 403 385 0.00      
18 E3 403 385 0.00      
19 E3 213 203 0.00      
19 E3 213 203 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7521.4 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 7183.0 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 wB97X-D/TZVP
ABC
0.04300 0.02159 0.02159

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.168
S2 0.000 0.000 -1.168
F3 0.000 1.606 1.172
F4 -1.606 0.000 1.172
F5 0.000 -1.606 1.172
F6 1.606 0.000 1.172
F7 0.000 0.000 2.758
F8 1.136 1.136 -1.172
F9 1.136 -1.136 -1.172
F10 -1.136 -1.136 -1.172
F11 -1.136 1.136 -1.172
F12 0.000 0.000 -2.758

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.33601.60601.60601.60601.60601.58982.83802.83802.83802.83803.9259
S22.33602.83802.83802.83802.83803.92591.60601.60601.60601.60601.5898
F31.60602.83802.27133.21212.27132.25712.64653.78153.78152.64654.2453
F41.60602.83802.27132.27133.21212.25713.78153.78152.64652.64654.2453
F51.60602.83803.21212.27132.27132.25713.78152.64652.64653.78154.2453
F61.60602.83802.27133.21212.27132.25712.64652.64653.78153.78154.2453
F71.58983.92592.25712.25712.25712.25714.24534.24534.24534.24535.5157
F82.83801.60602.64653.78153.78152.64654.24532.27133.21212.27132.2571
F92.83801.60603.78153.78152.64652.64654.24532.27132.27133.21212.2571
F102.83801.60603.78152.64652.64653.78154.24533.21212.27132.27132.2571
F112.83801.60602.64652.64653.78153.78154.24532.27133.21212.27132.2571
F123.92591.58984.24534.24534.24534.24535.51572.25712.25712.25712.2571

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 90.138 S1 S2 F9 90.138
S1 S2 F10 90.138 S1 S2 F11 90.138
S1 S2 F12 180.000 S2 S1 F3 90.138
S2 S1 F4 90.138 S2 S1 F5 90.138
S2 S1 F6 90.138 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.724
F3 S1 F6 90.000 F3 S1 F7 89.862
F4 S1 F5 90.000 F4 S1 F6 179.724
F4 S1 F7 89.862 F5 S1 F6 90.000
F5 S1 F7 89.862 F6 S1 F7 89.862
F8 S2 F9 90.000 F8 S2 F10 179.724
F8 S2 F11 90.000 F8 S2 F12 89.862
F9 S2 F10 90.000 F9 S2 F11 179.724
F9 S2 F12 89.862 F10 S2 F11 90.000
F10 S2 F12 89.862 F11 S2 F12 89.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.914      
2 S 0.914      
3 F -0.183      
4 F -0.183      
5 F -0.183      
6 F -0.183      
7 F -0.184      
8 F -0.183      
9 F -0.183      
10 F -0.183      
11 F -0.183      
12 F -0.184      


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 -78.339 0.000 0.000
y 0.000 -78.339 0.000
z 0.000 0.000 -77.080
Traceless
 xyz
x -0.629 0.000 0.000
y 0.000 -0.629 0.000
z 0.000 0.000 1.259
Polar
3z2-r22.518
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 7.118 0.000 0.000
y 0.000 7.118 0.000
z 0.000 0.000 9.398


<r2> (average value of r2) Å2
<r2> 513.819
(<r2>)1/2 22.668