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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-1794.140298
Energy at 298.15K 
HF Energy-1794.140298
Nuclear repulsion energy1410.992527
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 B97D3/6-31+G**
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 812 798 0.00      
2 A1 598 587 0.00      
3 A1 536 526 0.00      
4 A1 174 171 0.00      
5 B1 67 66 0.00      
6 B2 746 733 643.95      
7 B2 586 576 0.92      
8 B2 461 453 272.86      
9 E1 845 831 636.79      
9 E1 845 831 636.79      
10 E1 487 479 9.00      
10 E1 487 479 9.00      
11 E1 349 343 0.67      
11 E1 349 343 0.67      
12 E1 145 142 0.14      
12 E1 145 142 0.14      
13 E2 556 546 0.00      
13 E2 556 546 0.00      
14 E2 430 422 0.00      
14 E2 430 422 0.00      
15 E2 279 275 0.00      
15 E2 279 275 0.00      
16 E3 781 767 0.00      
16 E3 781 767 0.00      
17 E3 492 484 0.00      
17 E3 492 484 0.00      
18 E3 357 350 0.00      
18 E3 357 350 0.00      
19 E3 195 191 0.00      
19 E3 195 191 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6903.7 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 6784.9 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 B97D3/6-31+G**
ABC
0.04115 0.02012 0.02012

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.229
S2 0.000 0.000 -1.229
F3 0.000 1.642 1.227
F4 -1.642 0.000 1.227
F5 0.000 -1.642 1.227
F6 1.642 0.000 1.227
F7 0.000 0.000 2.845
F8 1.161 1.161 -1.227
F9 1.161 -1.161 -1.227
F10 -1.161 -1.161 -1.227
F11 -1.161 1.161 -1.227
F12 0.000 0.000 -2.845

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.45791.64181.64181.64181.64181.61632.95432.95432.95432.95434.0741
S22.45792.95432.95432.95432.95434.07411.64181.64181.64181.64181.6163
F31.64182.95432.32193.28362.32192.30512.75733.90223.90222.75734.3908
F41.64182.95432.32192.32193.28362.30513.90223.90222.75732.75734.3908
F51.64182.95433.28362.32192.32192.30513.90222.75732.75733.90224.3908
F61.64182.95432.32193.28362.32192.30512.75732.75733.90223.90224.3908
F71.61634.07412.30512.30512.30512.30514.39084.39084.39084.39085.6904
F82.95431.64182.75733.90223.90222.75734.39082.32193.28362.32192.3051
F92.95431.64183.90223.90222.75732.75734.39082.32192.32193.28362.3051
F102.95431.64183.90222.75732.75733.90224.39083.28362.32192.32192.3051
F112.95431.64182.75732.75733.90223.90224.39082.32193.28362.32192.3051
F124.07411.61634.39084.39084.39084.39085.69042.30512.30512.30512.3051

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 89.938 S1 S2 F9 89.938
S1 S2 F10 89.938 S1 S2 F11 89.938
S1 S2 F12 180.000 S2 S1 F3 89.938
S2 S1 F4 89.938 S2 S1 F5 89.938
S2 S1 F6 89.938 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.875
F3 S1 F6 90.000 F3 S1 F7 90.062
F4 S1 F5 90.000 F4 S1 F6 179.875
F4 S1 F7 90.062 F5 S1 F6 90.000
F5 S1 F7 90.062 F6 S1 F7 90.062
F8 S2 F9 90.000 F8 S2 F10 179.875
F8 S2 F11 90.000 F8 S2 F12 90.062
F9 S2 F10 90.000 F9 S2 F11 179.875
F9 S2 F12 90.062 F10 S2 F11 90.000
F10 S2 F12 90.062 F11 S2 F12 90.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.115      
2 S 2.115      
3 F -0.405      
4 F -0.405      
5 F -0.405      
6 F -0.405      
7 F -0.496      
8 F -0.405      
9 F -0.405      
10 F -0.405      
11 F -0.405      
12 F -0.496      


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 -78.041 0.000 0.000
y 0.000 -78.041 0.000
z 0.000 0.000 -76.560
Traceless
 xyz
x -0.740 0.000 0.000
y 0.000 -0.740 0.000
z 0.000 0.000 1.481
Polar
3z2-r22.962
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 8.952 0.000 0.000
y 0.000 8.952 0.000
z 0.000 0.000 12.696


<r2> (average value of r2) Å2
<r2> 544.982
(<r2>)1/2 23.345