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

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-1765.835578
Energy at 298.15K 
HF Energy-1765.835578
Nuclear repulsion energy1389.826149
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 HF/STO-3G
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 1032 842 0.00 16.51 0.19 0.32
2 A1 716 585 0.00 47.31 0.02 0.04
3 A1 554 452 0.00 22.55 0.38 0.55
4 A1 193 158 0.00 44.11 0.30 0.46
5 B1 26 21 0.00 0.00 0.00 0.00
6 B2 919 751 446.99 0.00 0.00 0.00
7 B2 716 585 2.77 0.00 0.00 0.00
8 B2 438 358 456.43 0.00 0.00 0.00
9 E1 1090 890 295.43 0.00 0.71 0.83
9 E1 1090 890 295.43 0.00 0.75 0.86
10 E1 441 360 46.19 0.00 0.00 0.00
10 E1 441 360 46.19 0.00 0.00 0.00
11 E1 299 244 4.68 0.00 0.00 0.00
11 E1 299 244 4.68 0.00 0.00 0.00
12 E1 96 79 1.41 0.00 0.00 0.00
12 E1 96 79 1.41 0.00 0.00 0.00
13 E2 725 592 0.00 11.90 0.75 0.86
13 E2 725 592 0.00 11.90 0.75 0.86
14 E2 373 304 0.00 2.77 0.75 0.86
14 E2 373 304 0.00 2.77 0.75 0.86
15 E2 250 204 0.00 0.00 0.75 0.86
15 E2 250 204 0.00 0.00 0.75 0.86
16 E3 1074 877 0.00 27.96 0.75 0.86
16 E3 1074 877 0.00 27.96 0.75 0.86
17 E3 444 363 0.00 0.25 0.75 0.86
17 E3 444 363 0.00 0.25 0.75 0.86
18 E3 315 257 0.00 11.68 0.75 0.86
18 E3 315 257 0.00 11.68 0.75 0.86
19 E3 170 139 0.00 2.09 0.75 0.86
19 E3 170 139 0.00 2.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7575.1 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 6185.1 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 HF/STO-3G
ABC
0.03951 0.01968 0.01968

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.203
S2 0.000 0.000 -1.203
F3 0.000 1.675 1.251
F4 -1.675 0.000 1.251
F5 0.000 -1.675 1.251
F6 1.675 0.000 1.251
F7 0.000 0.000 2.869
F8 1.185 1.185 -1.251
F9 1.185 -1.185 -1.251
F10 -1.185 -1.185 -1.251
F11 -1.185 1.185 -1.251
F12 0.000 0.000 -2.869

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.40641.67611.67611.67611.67611.66612.97162.97162.97162.97164.0725
S22.40642.97162.97162.97162.97164.07251.67611.67611.67611.67611.6661
F31.67612.97162.36943.35082.36942.32932.81163.98053.98052.81164.4480
F41.67612.97162.36942.36943.35082.32933.98053.98052.81162.81164.4480
F51.67612.97163.35082.36942.36942.32933.98052.81162.81163.98054.4480
F61.67612.97162.36943.35082.36942.32932.81162.81163.98053.98054.4480
F71.66614.07252.32932.32932.32932.32934.44804.44804.44804.44805.7387
F82.97161.67612.81163.98053.98052.81164.44802.36943.35082.36942.3293
F92.97161.67613.98053.98052.81162.81164.44802.36942.36943.35082.3293
F102.97161.67613.98052.81162.81163.98054.44803.35082.36942.36942.3293
F112.97161.67612.81162.81163.98053.98054.44802.36943.35082.36942.3293
F124.07251.66614.44804.44804.44804.44805.73872.32932.32932.32932.3293

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 91.636 S1 S2 F9 91.636
S1 S2 F10 91.636 S1 S2 F11 91.636
S1 S2 F12 180.000 S2 S1 F3 91.636
S2 S1 F4 91.636 S2 S1 F5 91.636
S2 S1 F6 91.636 S2 S1 F7 180.000
F3 S1 F4 89.953 F3 S1 F5 176.728
F3 S1 F6 89.953 F3 S1 F7 88.364
F4 S1 F5 89.953 F4 S1 F6 176.728
F4 S1 F7 88.364 F5 S1 F6 89.953
F5 S1 F7 88.364 F6 S1 F7 88.364
F8 S2 F9 89.953 F8 S2 F10 176.728
F8 S2 F11 89.953 F8 S2 F12 88.364
F9 S2 F10 89.953 F9 S2 F11 176.728
F9 S2 F12 88.364 F10 S2 F11 89.953
F10 S2 F12 88.364 F11 S2 F12 88.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.195      
2 S 1.195      
3 F -0.244      
4 F -0.244      
5 F -0.244      
6 F -0.244      
7 F -0.219      
8 F -0.244      
9 F -0.244      
10 F -0.244      
11 F -0.244      
12 F -0.219      


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 -70.914 0.000 0.000
y 0.000 -70.914 0.000
z 0.000 0.000 -70.437
Traceless
 xyz
x -0.238 0.000 0.000
y 0.000 -0.238 0.000
z 0.000 0.000 0.477
Polar
3z2-r20.954
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 5.491 0.000 0.000
y 0.000 5.491 0.000
z 0.000 0.000 12.089


<r2> (average value of r2) Å2
<r2> 553.506
(<r2>)1/2 23.527