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

using model chemistry: BLYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-1794.797911
Energy at 298.15K 
HF Energy-1794.797911
Nuclear repulsion energy1395.172618
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/6-311G*
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 771 769 0.00      
2 A1 552 551 0.00      
3 A1 511 510 0.00      
4 A1 165 165 0.00      
5 B1 73 73 0.00      
6 B2 707 705 588.49      
7 B2 544 543 0.81      
8 B2 446 445 264.90      
9 E1 779 777 559.73      
9 E1 779 777 559.73      
10 E1 460 459 8.32      
10 E1 460 459 8.32      
11 E1 329 328 0.88      
11 E1 329 328 0.88      
12 E1 134 134 0.22      
12 E1 134 134 0.22      
13 E2 520 518 0.00      
13 E2 520 518 0.00      
14 E2 405 404 0.00      
14 E2 405 404 0.00      
15 E2 261 261 0.00      
15 E2 261 261 0.00      
16 E3 715 713 0.00      
16 E3 715 713 0.00      
17 E3 465 464 0.00      
17 E3 465 464 0.00      
18 E3 335 334 0.00      
18 E3 335 334 0.00      
19 E3 186 186 0.00      
19 E3 186 186 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6473.7 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 6457.5 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 BLYP/6-311G*
ABC
0.04005 0.01974 0.01974

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.244
S2 0.000 0.000 -1.244
F3 0.000 1.664 1.233
F4 -1.664 0.000 1.233
F5 0.000 -1.664 1.233
F6 1.664 0.000 1.233
F7 0.000 0.000 2.872
F8 1.177 1.177 -1.233
F9 1.177 -1.177 -1.233
F10 -1.177 -1.177 -1.233
F11 -1.177 1.177 -1.233
F12 0.000 0.000 -2.872

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.48861.66421.66421.66421.66421.62772.98412.98412.98412.98414.1163
S22.48862.98412.98412.98412.98414.11631.66421.66421.66421.66421.6277
F31.66422.98412.35343.32822.35342.33592.77503.94123.94122.77504.4292
F41.66422.98412.35342.35343.32822.33593.94123.94122.77502.77504.4292
F51.66422.98413.32822.35342.35342.33593.94122.77502.77503.94124.4292
F61.66422.98412.35343.32822.35342.33592.77502.77503.94123.94124.4292
F71.62774.11632.33592.33592.33592.33594.42924.42924.42924.42925.7440
F82.98411.66422.77503.94123.94122.77504.42922.35343.32822.35342.3359
F92.98411.66423.94123.94122.77502.77504.42922.35342.35343.32822.3359
F102.98411.66423.94122.77502.77503.94124.42923.32822.35342.35342.3359
F112.98411.66422.77502.77503.94123.94124.42922.35343.32822.35342.3359
F124.11631.62774.42924.42924.42924.42925.74402.33592.33592.33592.3359

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 89.601 S1 S2 F9 89.601
S1 S2 F10 89.601 S1 S2 F11 89.601
S1 S2 F12 180.000 S2 S1 F3 89.601
S2 S1 F4 89.601 S2 S1 F5 89.601
S2 S1 F6 89.601 S2 S1 F7 180.000
F3 S1 F4 89.997 F3 S1 F5 179.202
F3 S1 F6 89.997 F3 S1 F7 90.399
F4 S1 F5 89.997 F4 S1 F6 179.202
F4 S1 F7 90.399 F5 S1 F6 89.997
F5 S1 F7 90.399 F6 S1 F7 90.399
F8 S2 F9 89.997 F8 S2 F10 179.202
F8 S2 F11 89.997 F8 S2 F12 90.399
F9 S2 F10 89.997 F9 S2 F11 179.202
F9 S2 F12 90.399 F10 S2 F11 89.997
F10 S2 F12 90.399 F11 S2 F12 90.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.251      
2 S 1.251      
3 F -0.257      
4 F -0.257      
5 F -0.257      
6 F -0.257      
7 F -0.225      
8 F -0.257      
9 F -0.257      
10 F -0.257      
11 F -0.257      
12 F -0.225      


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 -79.575 0.000 0.000
y 0.000 -79.575 0.000
z 0.000 0.000 -77.495
Traceless
 xyz
x -1.040 0.000 0.000
y 0.000 -1.040 0.000
z 0.000 0.000 2.079
Polar
3z2-r24.158
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 7.620 0.000 0.000
y 0.000 7.620 0.000
z 0.000 0.000 11.658


<r2> (average value of r2) Å2
<r2> 556.080
(<r2>)1/2 23.581