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

using model chemistry: BLYP/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-1785.392364
Energy at 298.15K 
HF Energy-1785.392364
Nuclear repulsion energy1446.389676
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 BLYP/3-21G*
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 901 895 0.00      
2 A1 649 645 0.00      
3 A1 552 548 0.00      
4 A1 223 222 0.00      
5 B1 79 79 0.00      
6 B2 838 833 503.08      
7 B2 627 623 4.44      
8 B2 500 497 222.36      
9 E1 942 936 474.55      
9 E1 942 936 474.55      
10 E1 482 479 19.51      
10 E1 482 479 19.51      
11 E1 349 346 4.14      
11 E1 349 346 4.14      
12 E1 156 155 0.70      
12 E1 156 155 0.70      
13 E2 625 621 0.00      
13 E2 625 621 0.00      
14 E2 421 418 0.00      
14 E2 421 418 0.00      
15 E2 286 284 0.00      
15 E2 286 284 0.00      
16 E3 873 867 0.00      
16 E3 873 867 0.00      
17 E3 483 480 0.00      
17 E3 483 480 0.00      
18 E3 352 350 0.00      
18 E3 352 350 0.00      
19 E3 206 205 0.00      
19 E3 206 205 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7357.8 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 7310.0 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 BLYP/3-21G*
ABC
0.04169 0.02185 0.02185

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.143
S2 0.000 0.000 -1.143
F3 0.000 1.631 1.140
F4 -1.631 0.000 1.140
F5 0.000 -1.631 1.140
F6 1.631 0.000 1.140
F7 0.000 0.000 2.753
F8 1.153 1.153 -1.140
F9 1.153 -1.153 -1.140
F10 -1.153 -1.153 -1.140
F11 -1.153 1.153 -1.140
F12 0.000 0.000 -2.753

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.28641.63101.63101.63101.63101.61002.80612.80612.80612.80613.8964
S22.28642.80612.80612.80612.80613.89641.63101.63101.63101.63101.6100
F31.63102.80612.30663.26202.30662.29392.59983.77933.77932.59984.2213
F41.63102.80612.30662.30663.26202.29393.77933.77932.59982.59984.2213
F51.63102.80613.26202.30662.30662.29393.77932.59982.59983.77934.2213
F61.63102.80612.30663.26202.30662.29392.59982.59983.77933.77934.2213
F71.61003.89642.29392.29392.29392.29394.22134.22134.22134.22135.5064
F82.80611.63102.59983.77933.77932.59984.22132.30663.26202.30662.2939
F92.80611.63103.77933.77932.59982.59984.22132.30662.30663.26202.2939
F102.80611.63103.77932.59982.59983.77934.22133.26202.30662.30662.2939
F112.80611.63102.59982.59983.77933.77934.22132.30663.26202.30662.2939
F123.89641.61004.22134.22134.22134.22135.50642.29392.29392.29392.2939

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 89.896 S1 S2 F9 89.896
S1 S2 F10 89.896 S1 S2 F11 89.896
S1 S2 F12 180.000 S2 S1 F3 89.896
S2 S1 F4 89.896 S2 S1 F5 89.896
S2 S1 F6 89.896 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.791
F3 S1 F6 90.000 F3 S1 F7 90.104
F4 S1 F5 90.000 F4 S1 F6 179.791
F4 S1 F7 90.104 F5 S1 F6 90.000
F5 S1 F7 90.104 F6 S1 F7 90.104
F8 S2 F9 90.000 F8 S2 F10 179.791
F8 S2 F11 90.000 F8 S2 F12 90.104
F9 S2 F10 90.000 F9 S2 F11 179.791
F9 S2 F12 90.104 F10 S2 F11 90.000
F10 S2 F12 90.104 F11 S2 F12 90.104
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.297      
2 S 1.297      
3 F -0.263      
4 F -0.263      
5 F -0.263      
6 F -0.263      
7 F -0.243      
8 F -0.263      
9 F -0.263      
10 F -0.263      
11 F -0.263      
12 F -0.243      


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 -75.143 0.000 0.000
y 0.000 -75.143 0.000
z 0.000 0.000 -73.969
Traceless
 xyz
x -0.587 0.000 0.000
y 0.000 -0.587 0.000
z 0.000 0.000 1.174
Polar
3z2-r22.347
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 5.719 0.000 0.000
y 0.000 5.719 0.000
z 0.000 0.000 7.917


<r2> (average value of r2) Å2
<r2> 510.099
(<r2>)1/2 22.585