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

using model chemistry: B2PLYP/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at B2PLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-1793.789921
Energy at 298.15K 
HF Energy-1792.978671
Nuclear repulsion energy1435.589953
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 B2PLYP/aug-cc-pVDZ
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 220 220 0.00      
2 B1 90 90 0.00      
3 B2 879 879 0.00      
4 B2 798 798 591.99      
5 B2 643 643 0.00      
6 B2 626 626 1.71      
7 B2 581 581 0.00      
8 B2 495 495 245.61      
9 E2 917 917 598.43      
9 E2 917 917 598.43      
10 E2 851 851 0.00      
10 E2 851 851 0.00      
11 E2 608 608 0.00      
11 E2 608 608 0.00      
12 E2 519 519 0.00      
12 E2 519 519 0.00      
13 E2 509 509 14.44      
13 E2 509 509 14.44      
14 E2 444 444 0.00      
14 E2 444 444 0.00      
15 E2 376 376 0.00      
15 E2 376 376 0.00      
16 E2 369 369 0.82      
16 E2 369 369 0.82      
17 E2 305 305 0.00      
17 E2 305 305 0.00      
18 E2 222 222 0.00      
18 E2 222 222 0.00      
19 E2 161 161 0.20      
19 E2 161 161 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 7448.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7448.0 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 B2PLYP/aug-cc-pVDZ
ABC
0.04172 0.02124 0.02124

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.170
S2 0.000 0.000 -1.170
F3 0.000 1.631 1.175
F4 -1.631 0.000 1.175
F5 0.000 -1.631 1.175
F6 1.631 0.000 1.175
F7 0.000 0.000 2.784
F8 1.153 1.153 -1.175
F9 1.153 -1.153 -1.175
F10 -1.153 -1.153 -1.175
F11 -1.153 1.153 -1.175
F12 0.000 0.000 -2.784

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.34071.63061.63061.63061.63061.61332.85632.85632.85632.85633.9540
S22.34072.85632.85632.85632.85633.95401.63061.63061.63061.63061.6133
F31.63062.85632.30603.26112.30602.29062.66053.82083.82082.66054.2811
F41.63062.85632.30602.30603.26112.29063.82083.82082.66052.66054.2811
F51.63062.85633.26112.30602.30602.29063.82082.66052.66053.82084.2811
F61.63062.85632.30603.26112.30602.29062.66052.66053.82083.82084.2811
F71.61333.95402.29062.29062.29062.29064.28114.28114.28114.28115.5673
F82.85631.63062.66053.82083.82082.66054.28112.30603.26112.30602.2906
F92.85631.63063.82083.82082.66052.66054.28112.30602.30603.26112.2906
F102.85631.63063.82082.66052.66053.82084.28113.26112.30602.30602.2906
F112.85631.63062.66052.66053.82083.82084.28112.30603.26112.30602.2906
F123.95401.61334.28114.28114.28114.28115.56732.29062.29062.29062.2906

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 90.157 S1 S2 F9 90.157
S1 S2 F10 90.157 S1 S2 F11 90.157
S1 S2 F12 180.000 S2 S1 F3 90.157
S2 S1 F4 90.157 S2 S1 F5 90.157
S2 S1 F6 90.157 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.685
F3 S1 F6 90.000 F3 S1 F7 89.843
F4 S1 F5 90.000 F4 S1 F6 179.685
F4 S1 F7 89.843 F5 S1 F6 90.000
F5 S1 F7 89.843 F6 S1 F7 89.843
F8 S2 F9 90.000 F8 S2 F10 179.685
F8 S2 F11 90.000 F8 S2 F12 89.843
F9 S2 F10 90.000 F9 S2 F11 179.685
F9 S2 F12 89.843 F10 S2 F11 90.000
F10 S2 F12 89.843 F11 S2 F12 89.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.624      
2 S 2.624      
3 F -0.525      
4 F -0.525      
5 F -0.525      
6 F -0.525      
7 F -0.522      
8 F -0.525      
9 F -0.525      
10 F -0.525      
11 F -0.525      
12 F -0.522      


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 -78.359 0.000 0.000
y 0.000 -78.359 0.000
z 0.000 0.000 -77.509
Traceless
 xyz
x -0.425 0.000 0.000
y 0.000 -0.425 0.000
z 0.000 0.000 0.849
Polar
3z2-r21.698
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 8.851 0.000 0.000
y 0.000 8.851 0.000
z 0.000 0.000 11.473


<r2> (average value of r2) Å2
<r2> 522.876
(<r2>)1/2 22.866