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

using model chemistry: BLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-1794.524916
Energy at 298.15K 
HF Energy-1794.524916
Nuclear repulsion energy1389.255276
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/6-31+G**
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 781 777 0.00      
2 A1 567 564 0.00      
3 A1 506 503 0.00      
4 A1 148 148 0.00      
5 B1 57 57 0.00      
6 B2 723 719 617.32      
7 B2 556 553 0.03      
8 B2 437 435 288.44      
9 E1 799 795 608.11      
9 E1 799 795 608.11      
10 E1 462 460 7.28      
10 E1 462 460 7.28      
11 E1 328 326 0.48      
11 E1 328 326 0.48      
12 E1 128 127 0.10      
12 E1 128 127 0.10      
13 E2 531 528 0.00      
13 E2 531 528 0.00      
14 E2 406 404 0.00      
14 E2 406 404 0.00      
15 E2 256 254 0.00      
15 E2 256 254 0.00      
16 E3 739 735 0.00      
16 E3 739 735 0.00      
17 E3 466 464 0.00      
17 E3 466 464 0.00      
18 E3 336 334 0.00      
18 E3 336 334 0.00      
19 E3 178 177 0.00      
19 E3 178 177 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6516.2 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 6481.7 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/6-31+G**
ABC
0.04007 0.01941 0.01941

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31+G**

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.261
S2 0.000 0.000 -1.261
F3 0.000 1.664 1.254
F4 -1.664 0.000 1.254
F5 0.000 -1.664 1.254
F6 1.664 0.000 1.254
F7 0.000 0.000 2.891
F8 1.176 1.176 -1.254
F9 1.176 -1.176 -1.254
F10 -1.176 -1.176 -1.254
F11 -1.176 1.176 -1.254
F12 0.000 0.000 -2.891

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.52111.66371.66371.66371.66371.63073.01493.01493.01493.01494.1517
S22.52113.01493.01493.01493.01494.15171.66371.66371.66371.66371.6307
F31.66373.01492.35283.32732.35282.33432.81243.96713.96712.81244.4664
F41.66373.01492.35282.35283.32732.33433.96713.96712.81242.81244.4664
F51.66373.01493.32732.35282.35282.33433.96712.81242.81243.96714.4664
F61.66373.01492.35283.32732.35282.33432.81242.81243.96713.96714.4664
F71.63074.15172.33432.33432.33432.33434.46644.46644.46644.46645.7824
F83.01491.66372.81243.96713.96712.81244.46642.35283.32732.35282.3343
F93.01491.66373.96713.96712.81242.81244.46642.35282.35283.32732.3343
F103.01491.66373.96712.81242.81243.96714.46643.32732.35282.35282.3343
F113.01491.66372.81242.81243.96713.96714.46642.35283.32732.35282.3343
F124.15171.63074.46644.46644.46644.46645.78242.33432.33432.33432.3343

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 89.769 S1 S2 F9 89.769
S1 S2 F10 89.769 S1 S2 F11 89.769
S1 S2 F12 180.000 S2 S1 F3 89.769
S2 S1 F4 89.769 S2 S1 F5 89.769
S2 S1 F6 89.769 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.537
F3 S1 F6 89.999 F3 S1 F7 90.231
F4 S1 F5 89.999 F4 S1 F6 179.537
F4 S1 F7 90.231 F5 S1 F6 89.999
F5 S1 F7 90.231 F6 S1 F7 90.231
F8 S2 F9 89.999 F8 S2 F10 179.537
F8 S2 F11 89.999 F8 S2 F12 90.231
F9 S2 F10 89.999 F9 S2 F11 179.537
F9 S2 F12 90.231 F10 S2 F11 89.999
F10 S2 F12 90.231 F11 S2 F12 90.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.045      
2 S 2.045      
3 F -0.392      
4 F -0.392      
5 F -0.392      
6 F -0.392      
7 F -0.478      
8 F -0.392      
9 F -0.392      
10 F -0.392      
11 F -0.392      
12 F -0.478      


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 -79.616 0.000 0.000
y 0.000 -79.616 0.000
z 0.000 0.000 -77.603
Traceless
 xyz
x -1.007 0.000 0.000
y 0.000 -1.007 0.000
z 0.000 0.000 2.013
Polar
3z2-r24.027
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 9.507 0.000 0.000
y 0.000 9.507 0.000
z 0.000 0.000 13.960


<r2> (average value of r2) Å2
<r2> 563.083
(<r2>)1/2 23.729