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

using model chemistry: B3PW91/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-1794.607753
Energy at 298.15K 
HF Energy-1794.607753
Nuclear repulsion energy1460.555817
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 B3PW91/cc-pVTZ
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 907 872 0.00      
2 A1 674 648 0.00      
3 A1 615 591 0.00      
4 A1 224 216 0.00      
5 B1 94 91 0.00      
6 B2 817 785 640.84      
7 B2 661 636 15.42      
8 B2 522 502 243.51      
9 E1 928 892 659.60      
9 E1 928 892 659.60      
10 E1 547 526 14.84      
10 E1 547 526 14.84      
11 E1 395 380 1.44      
11 E1 395 380 1.44      
12 E1 171 164 0.25      
12 E1 171 164 0.25      
13 E2 614 591 0.00      
13 E2 614 591 0.00      
14 E2 481 462 0.00      
14 E2 481 462 0.00      
15 E2 324 311 0.00      
15 E2 324 311 0.00      
16 E3 854 821 0.00      
16 E3 854 821 0.00      
17 E3 556 535 0.00      
17 E3 556 535 0.00      
18 E3 405 390 0.00      
18 E3 405 390 0.00      
19 E3 238 229 0.00      
19 E3 238 229 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7769.8 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7471.4 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 B3PW91/cc-pVTZ
ABC
0.04352 0.02182 0.02182

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.162
S2 0.000 0.000 -1.162
F3 0.000 1.596 1.168
F4 -1.596 0.000 1.168
F5 0.000 -1.596 1.168
F6 1.596 0.000 1.168
F7 0.000 0.000 2.740
F8 1.129 1.129 -1.168
F9 1.129 -1.129 -1.168
F10 -1.129 -1.129 -1.168
F11 -1.129 1.129 -1.168
F12 0.000 0.000 -2.740

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.32431.59651.59651.59651.59651.57752.82442.82442.82442.82443.9018
S22.32432.82442.82442.82442.82443.90181.59651.59651.59651.59651.5775
F31.59652.82442.25783.19302.25782.24052.63583.76253.76252.63584.2210
F41.59652.82442.25782.25783.19302.24053.76253.76252.63582.63584.2210
F51.59652.82443.19302.25782.25782.24053.76252.63582.63583.76254.2210
F61.59652.82442.25783.19302.25782.24052.63582.63583.76253.76254.2210
F71.57753.90182.24052.24052.24052.24054.22104.22104.22104.22105.4794
F82.82441.59652.63583.76253.76252.63584.22102.25783.19302.25782.2405
F92.82441.59653.76253.76252.63582.63584.22102.25782.25783.19302.2405
F102.82441.59653.76252.63582.63583.76254.22103.19302.25782.25782.2405
F112.82441.59652.63582.63583.76253.76254.22102.25783.19302.25782.2405
F123.90181.57754.22104.22104.22104.22105.47942.24052.24052.24052.2405

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 90.199 S1 S2 F9 90.199
S1 S2 F10 90.199 S1 S2 F11 90.199
S1 S2 F12 180.000 S2 S1 F3 90.199
S2 S1 F4 90.199 S2 S1 F5 90.199
S2 S1 F6 90.199 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.602
F3 S1 F6 89.999 F3 S1 F7 89.801
F4 S1 F5 89.999 F4 S1 F6 179.602
F4 S1 F7 89.801 F5 S1 F6 89.999
F5 S1 F7 89.801 F6 S1 F7 89.801
F8 S2 F9 89.999 F8 S2 F10 179.602
F8 S2 F11 89.999 F8 S2 F12 89.801
F9 S2 F10 89.999 F9 S2 F11 179.602
F9 S2 F12 89.801 F10 S2 F11 89.999
F10 S2 F12 89.801 F11 S2 F12 89.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.964      
2 S 0.964      
3 F -0.198      
4 F -0.198      
5 F -0.198      
6 F -0.198      
7 F -0.171      
8 F -0.198      
9 F -0.198      
10 F -0.198      
11 F -0.198      
12 F -0.171      


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 -76.054 0.000 0.000
y 0.000 -76.054 0.000
z 0.000 0.000 -75.103
Traceless
 xyz
x -0.475 0.000 0.000
y 0.000 -0.475 0.000
z 0.000 0.000 0.950
Polar
3z2-r21.901
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 7.229 0.000 0.000
y 0.000 7.229 0.000
z 0.000 0.000 9.377


<r2> (average value of r2) Å2
<r2> 507.317
(<r2>)1/2 22.524