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

using model chemistry: B97D3/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at B97D3/6-31G**
 hartrees
Energy at 0K-1794.078603
Energy at 298.15K 
HF Energy-1794.078603
Nuclear repulsion energy1429.278331
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 B97D3/6-31G**
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 856 856 0.00      
2 A1 634 634 0.00      
3 A1 551 551 0.00      
4 A1 194 194 0.00      
5 B1 74 74 0.00      
6 B2 789 789 569.11      
7 B2 615 615 0.14      
8 B2 490 490 220.75      
9 E1 900 900 551.85      
9 E1 900 900 551.85      
10 E1 494 494 10.78      
10 E1 494 494 10.78      
11 E1 354 354 1.31      
11 E1 354 354 1.31      
12 E1 152 152 0.28      
12 E1 152 152 0.28      
13 E2 594 594 0.00      
13 E2 594 594 0.00      
14 E2 436 436 0.00      
14 E2 436 436 0.00      
15 E2 289 289 0.00      
15 E2 289 289 0.00      
16 E3 837 837 0.00      
16 E3 837 837 0.00      
17 E3 498 498 0.00      
17 E3 498 498 0.00      
18 E3 364 364 0.00      
18 E3 364 364 0.00      
19 E3 204 204 0.00      
19 E3 204 204 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7221.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7221.9 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 B97D3/6-31G**
ABC
0.04158 0.02094 0.02094

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G**

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.188
S2 0.000 0.000 -1.188
F3 0.000 1.633 1.188
F4 -1.633 0.000 1.188
F5 0.000 -1.633 1.188
F6 1.633 0.000 1.188
F7 0.000 0.000 2.799
F8 1.155 1.155 -1.188
F9 1.155 -1.155 -1.188
F10 -1.155 -1.155 -1.188
F11 -1.155 1.155 -1.188
F12 0.000 0.000 -2.799

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.37561.63321.63321.63321.63321.61102.88292.88292.88292.88293.9866
S22.37562.88292.88292.88292.88293.98661.63321.63321.63321.63321.6110
F31.63322.88292.30973.26642.30972.29402.68463.84073.84072.68464.3082
F41.63322.88292.30972.30973.26642.29403.84073.84072.68462.68464.3082
F51.63322.88293.26642.30972.30972.29403.84072.68462.68463.84074.3082
F61.63322.88292.30973.26642.30972.29402.68462.68463.84073.84074.3082
F71.61103.98662.29402.29402.29402.29404.30824.30824.30824.30825.5976
F82.88291.63322.68463.84073.84072.68464.30822.30973.26642.30972.2940
F92.88291.63323.84073.84072.68462.68464.30822.30972.30973.26642.2940
F102.88291.63323.84072.68462.68463.84074.30823.26642.30972.30972.2940
F112.88291.63322.68462.68463.84073.84074.30822.30973.26642.30972.2940
F123.98661.61104.30824.30824.30824.30825.59762.29402.29402.29402.2940

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 90.004 S1 S2 F9 90.004
S1 S2 F10 90.004 S1 S2 F11 90.004
S1 S2 F12 180.000 S2 S1 F3 90.004
S2 S1 F4 90.004 S2 S1 F5 90.004
S2 S1 F6 90.004 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.992
F3 S1 F6 90.000 F3 S1 F7 89.996
F4 S1 F5 90.000 F4 S1 F6 179.992
F4 S1 F7 89.996 F5 S1 F6 90.000
F5 S1 F7 89.996 F6 S1 F7 89.996
F8 S2 F9 90.000 F8 S2 F10 179.992
F8 S2 F11 90.000 F8 S2 F12 89.996
F9 S2 F10 90.000 F9 S2 F11 179.992
F9 S2 F12 89.996 F10 S2 F11 90.000
F10 S2 F12 89.996 F11 S2 F12 89.996
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.401      
2 S 1.401      
3 F -0.287      
4 F -0.287      
5 F -0.287      
6 F -0.287      
7 F -0.252      
8 F -0.287      
9 F -0.287      
10 F -0.287      
11 F -0.287      
12 F -0.252      


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 -74.826 0.000 0.000
y 0.000 -74.826 0.000
z 0.000 0.000 -73.809
Traceless
 xyz
x -0.509 0.000 0.000
y 0.000 -0.509 0.000
z 0.000 0.000 1.017
Polar
3z2-r22.035
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 7.207 0.000 0.000
y 0.000 7.207 0.000
z 0.000 0.000 10.202


<r2> (average value of r2) Å2
<r2> 526.315
(<r2>)1/2 22.942