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

using model chemistry: wB97X-D/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-261.362076
Energy at 298.15K 
HF Energy-261.362076
Nuclear repulsion energy562.504006
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/CEP-121G
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 741 741 0.00      
2 A1 541 541 0.00      
3 A1 409 409 0.01      
4 A1 164 164 0.00      
5 B1 64 64 0.00      
6 B2 714 714 401.55      
7 B2 531 531 20.51      
8 B2 359 359 287.53      
9 E1 802 802 391.81      
9 E1 802 802 391.81      
10 E1 356 356 19.80      
10 E1 356 356 19.80      
11 E1 258 258 3.11      
11 E1 258 258 3.11      
12 E1 121 121 0.28      
12 E1 121 121 0.28      
13 E2 526 526 0.00      
13 E2 526 526 0.00      
14 E2 312 312 0.00      
14 E2 312 312 0.00      
15 E2 206 206 0.00      
15 E2 206 206 0.00      
16 E3 761 761 0.00      
16 E3 761 761 0.00      
17 E3 359 359 0.00      
17 E3 359 359 0.00      
18 E3 253 253 0.00      
18 E3 253 253 0.00      
19 E3 143 143 0.00      
19 E3 143 143 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5860.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5860.1 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/CEP-121G
ABC
0.03528 0.01743 0.01743

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.322
S2 0.000 0.000 -1.322
F3 0.000 1.773 1.311
F4 -1.773 0.000 1.311
F5 0.000 -1.773 1.311
F6 1.773 0.000 1.311
F7 0.000 0.000 3.058
F8 1.254 1.254 -1.311
F9 1.254 -1.254 -1.311
F10 -1.254 -1.254 -1.311
F11 -1.254 1.254 -1.311
F12 0.000 0.000 -3.058

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.64421.77301.77301.77301.77301.73633.17413.17413.17413.17414.3805
S22.64423.17413.17413.17413.17414.38051.77301.77301.77301.77301.7363
F31.77303.17412.50743.54602.50742.48962.95174.19574.19572.95174.7151
F41.77303.17412.50742.50743.54602.48964.19574.19572.95172.95174.7151
F51.77303.17413.54602.50742.50742.48964.19572.95172.95174.19574.7151
F61.77303.17412.50743.54602.50742.48962.95172.95174.19574.19574.7151
F71.73634.38052.48962.48962.48962.48964.71514.71514.71514.71516.1167
F83.17411.77302.95174.19574.19572.95174.71512.50743.54602.50742.4896
F93.17411.77304.19574.19572.95172.95174.71512.50742.50743.54602.4896
F103.17411.77304.19572.95172.95174.19574.71513.54602.50742.50742.4896
F113.17411.77302.95172.95174.19574.19574.71512.50743.54602.50742.4896
F124.38051.73634.71514.71514.71514.71516.11672.48962.48962.48962.4896

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 89.630 S1 S2 F9 89.630
S1 S2 F10 89.630 S1 S2 F11 89.630
S1 S2 F12 180.000 S2 S1 F3 89.630
S2 S1 F4 89.630 S2 S1 F5 89.630
S2 S1 F6 89.630 S2 S1 F7 180.000
F3 S1 F4 89.998 F3 S1 F5 179.260
F3 S1 F6 89.998 F3 S1 F7 90.370
F4 S1 F5 89.998 F4 S1 F6 179.260
F4 S1 F7 90.370 F5 S1 F6 89.998
F5 S1 F7 90.370 F6 S1 F7 90.370
F8 S2 F9 89.998 F8 S2 F10 179.260
F8 S2 F11 89.998 F8 S2 F12 90.370
F9 S2 F10 89.998 F9 S2 F11 179.260
F9 S2 F12 90.370 F10 S2 F11 89.998
F10 S2 F12 90.370 F11 S2 F12 90.370
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.246      
2 S 1.246      
3 F -0.259      
4 F -0.259      
5 F -0.259      
6 F -0.259      
7 F -0.210      
8 F -0.259      
9 F -0.259      
10 F -0.259      
11 F -0.259      
12 F -0.210      


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 -83.991 0.000 0.000
y 0.000 -83.991 0.000
z 0.000 0.000 -79.773
Traceless
 xyz
x -2.109 0.000 0.000
y 0.000 -2.109 0.000
z 0.000 0.000 4.218
Polar
3z2-r28.436
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 10.228 0.000 0.000
y 0.000 10.228 0.000
z 0.000 0.000 18.307


<r2> (average value of r2) Å2
<r2> 475.742
(<r2>)1/2 21.812