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

using model chemistry: M06-2X/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 M06-2X/6-31G*
 hartrees
Energy at 0K-1794.145152
Energy at 298.15K 
HF Energy-1794.145152
Nuclear repulsion energy1478.863477
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/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 991 939 0.00      
2 A1 726 688 0.00      
3 A1 645 610 0.00      
4 A1 292 277 0.00      
5 B1 150 142 0.00      
6 B2 889 842 607.43      
7 B2 699 662 4.26      
8 B2 548 519 264.79      
9 E1 1012 959 634.69      
9 E1 1012 959 634.69      
10 E1 550 521 21.18      
10 E1 550 521 21.18      
11 E1 416 394 3.94      
11 E1 416 394 3.94      
12 E1 202 191 0.41      
12 E1 202 191 0.41      
13 E2 669 634 0.00      
13 E2 669 634 0.00      
14 E2 490 464 0.00      
14 E2 490 464 0.00      
15 E2 346 327 0.00      
15 E2 346 327 0.00      
16 E3 938 888 0.00      
16 E3 938 888 0.00      
17 E3 560 531 0.00      
17 E3 560 531 0.00      
18 E3 410 388 0.00      
18 E3 410 388 0.00      
19 E3 269 255 0.00      
19 E3 269 255 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8332.1 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 7890.5 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/6-31G*
ABC
0.04368 0.02281 0.02281

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.115
S2 0.000 0.000 -1.115
F3 0.000 1.594 1.121
F4 -1.594 0.000 1.121
F5 0.000 -1.594 1.121
F6 1.594 0.000 1.121
F7 0.000 0.000 2.694
F8 1.127 1.127 -1.121
F9 1.127 -1.127 -1.121
F10 -1.127 -1.127 -1.121
F11 -1.127 1.127 -1.121
F12 0.000 0.000 -2.694

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.23091.59361.59361.59361.59361.57852.74592.74592.74592.74593.8095
S22.23092.74592.74592.74592.74593.80951.59361.59361.59361.59361.5785
F31.59362.74592.25363.18712.25362.23932.55173.70053.70052.55174.1341
F41.59362.74592.25362.25363.18712.23933.70053.70052.55172.55174.1341
F51.59362.74593.18712.25362.25362.23933.70052.55172.55173.70054.1341
F61.59362.74592.25363.18712.25362.23932.55172.55173.70053.70054.1341
F71.57853.80952.23932.23932.23932.23934.13414.13414.13414.13415.3880
F82.74591.59362.55173.70053.70052.55174.13412.25363.18712.25362.2393
F92.74591.59363.70053.70052.55172.55174.13412.25362.25363.18712.2393
F102.74591.59363.70052.55172.55173.70054.13413.18712.25362.25362.2393
F112.74591.59362.55172.55173.70053.70054.13412.25363.18712.25362.2393
F123.80951.57854.13414.13414.13414.13415.38802.23932.23932.23932.2393

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 90.187 S1 S2 F9 90.187
S1 S2 F10 90.187 S1 S2 F11 90.187
S1 S2 F12 180.000 S2 S1 F3 90.187
S2 S1 F4 90.187 S2 S1 F5 90.187
S2 S1 F6 90.187 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.625
F3 S1 F6 89.999 F3 S1 F7 89.813
F4 S1 F5 89.999 F4 S1 F6 179.625
F4 S1 F7 89.813 F5 S1 F6 89.999
F5 S1 F7 89.813 F6 S1 F7 89.813
F8 S2 F9 89.999 F8 S2 F10 179.625
F8 S2 F11 89.999 F8 S2 F12 89.813
F9 S2 F10 89.999 F9 S2 F11 179.625
F9 S2 F12 89.813 F10 S2 F11 89.999
F10 S2 F12 89.813 F11 S2 F12 89.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.518      
2 S 1.518      
3 F -0.312      
4 F -0.312      
5 F -0.312      
6 F -0.312      
7 F -0.270      
8 F -0.312      
9 F -0.312      
10 F -0.312      
11 F -0.312      
12 F -0.270      


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 -75.629 0.000 0.000
y 0.000 -75.629 0.000
z 0.000 0.000 -74.884
Traceless
 xyz
x -0.372 0.000 0.000
y 0.000 -0.372 0.000
z 0.000 0.000 0.745
Polar
3z2-r21.489
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 6.320 0.000 0.000
y 0.000 6.320 0.000
z 0.000 0.000 8.076


<r2> (average value of r2) Å2
<r2> 490.800
(<r2>)1/2 22.154