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

using model chemistry: BLYP/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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-1794.517833
Energy at 298.15K 
HF Energy-1794.517833
Nuclear repulsion energy1398.850573
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/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 824 826 0.00      
2 A1 598 599 0.00      
3 A1 522 523 0.00      
4 A1 181 181 0.00      
5 B1 70 70 0.00      
6 B2 766 767 560.58      
7 B2 580 581 2.66      
8 B2 471 472 225.49      
9 E1 859 860 542.79      
9 E1 859 860 542.79      
10 E1 465 466 11.29      
10 E1 465 466 11.29      
11 E1 335 336 1.14      
11 E1 335 336 1.14      
12 E1 140 140 0.34      
12 E1 140 140 0.34      
13 E2 571 572 0.00      
13 E2 571 572 0.00      
14 E2 407 408 0.00      
14 E2 407 408 0.00      
15 E2 270 271 0.00      
15 E2 270 271 0.00      
16 E3 801 802 0.00      
16 E3 801 802 0.00      
17 E3 471 471 0.00      
17 E3 471 471 0.00      
18 E3 341 342 0.00      
18 E3 341 342 0.00      
19 E3 193 194 0.00      
19 E3 193 194 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6859.1 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 6870.1 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 BLYP/cc-pVDZ
ABC
0.03985 0.02005 0.02005

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.220
S2 0.000 0.000 -1.220
F3 0.000 1.668 1.212
F4 -1.668 0.000 1.212
F5 0.000 -1.668 1.212
F6 1.668 0.000 1.212
F7 0.000 0.000 2.860
F8 1.180 1.180 -1.212
F9 1.180 -1.180 -1.212
F10 -1.180 -1.180 -1.212
F11 -1.180 1.180 -1.212
F12 0.000 0.000 -2.860

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.43981.66841.66841.66841.66841.63962.94962.94962.94962.94964.0794
S22.43982.94962.94962.94962.94964.07941.66841.66841.66841.66841.6396
F31.66842.94962.35953.33682.35952.34442.74063.92223.92222.74064.4005
F41.66842.94962.35952.35953.33682.34443.92223.92222.74062.74064.4005
F51.66842.94963.33682.35952.35952.34443.92222.74062.74063.92224.4005
F61.66842.94962.35953.33682.35952.34442.74062.74063.92223.92224.4005
F71.63964.07942.34442.34442.34442.34444.40054.40054.40054.40055.7190
F82.94961.66842.74063.92223.92222.74064.40052.35953.33682.35952.3444
F92.94961.66843.92223.92222.74062.74064.40052.35952.35953.33682.3444
F102.94961.66843.92222.74062.74063.92224.40053.33682.35952.35952.3444
F112.94961.66842.74062.74063.92223.92224.40052.35953.33682.35952.3444
F124.07941.63964.40054.40054.40054.40055.71902.34442.34442.34442.3444

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 89.743 S1 S2 F9 89.743
S1 S2 F10 89.743 S1 S2 F11 89.743
S1 S2 F12 180.000 S2 S1 F3 89.743
S2 S1 F4 89.743 S2 S1 F5 89.743
S2 S1 F6 89.743 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.487
F3 S1 F6 89.999 F3 S1 F7 90.257
F4 S1 F5 89.999 F4 S1 F6 179.487
F4 S1 F7 90.257 F5 S1 F6 89.999
F5 S1 F7 90.257 F6 S1 F7 90.257
F8 S2 F9 89.999 F8 S2 F10 179.487
F8 S2 F11 89.999 F8 S2 F12 90.257
F9 S2 F10 89.999 F9 S2 F11 179.487
F9 S2 F12 90.257 F10 S2 F11 89.999
F10 S2 F12 90.257 F11 S2 F12 90.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.137      
2 S 1.137      
3 F -0.232      
4 F -0.232      
5 F -0.232      
6 F -0.232      
7 F -0.208      
8 F -0.232      
9 F -0.232      
10 F -0.232      
11 F -0.232      
12 F -0.208      


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 -76.672 0.000 0.000
y 0.000 -76.672 0.000
z 0.000 0.000 -74.934
Traceless
 xyz
x -0.869 0.000 0.000
y 0.000 -0.869 0.000
z 0.000 0.000 1.738
Polar
3z2-r23.475
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 7.252 0.000 0.000
y 0.000 7.252 0.000
z 0.000 0.000 10.809


<r2> (average value of r2) Å2
<r2> 548.586
(<r2>)1/2 23.422