return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: M06-2X/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 M06-2X/6-311G**
 hartrees
Energy at 0K-1794.469098
Energy at 298.15K 
HF Energy-1794.469098
Nuclear repulsion energy1470.620919
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 M06-2X/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 944 944 0.00      
2 A1 683 683 0.00      
3 A1 632 632 0.00      
4 A1 272 272 0.00      
5 B1 138 138 0.00      
6 B2 836 836 663.80      
7 B2 664 664 18.48      
8 B2 530 530 307.94      
9 E1 939 939 696.97      
9 E1 939 939 696.97      
10 E1 547 547 27.28      
10 E1 547 547 27.28      
11 E1 408 408 4.07      
11 E1 408 408 4.07      
12 E1 189 189 0.65      
12 E1 189 189 0.65      
13 E2 623 623 0.00      
13 E2 623 623 0.00      
14 E2 483 483 0.00      
14 E2 483 483 0.00      
15 E2 336 336 0.00      
15 E2 336 336 0.00      
16 E3 858 858 0.00      
16 E3 858 858 0.00      
17 E3 558 558 0.00      
17 E3 558 558 0.00      
18 E3 407 407 0.00      
18 E3 407 407 0.00      
19 E3 260 260 0.00      
19 E3 260 260 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7956.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7956.2 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 M06-2X/6-311G**
ABC
0.04352 0.02240 0.02240

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.137
S2 0.000 0.000 -1.137
F3 0.000 1.596 1.136
F4 -1.596 0.000 1.136
F5 0.000 -1.596 1.136
F6 1.596 0.000 1.136
F7 0.000 0.000 2.714
F8 1.129 1.129 -1.136
F9 1.129 -1.129 -1.136
F10 -1.129 -1.129 -1.136
F11 -1.129 1.129 -1.136
F12 0.000 0.000 -2.714

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.27451.59651.59651.59651.59651.57642.77812.77812.77812.77813.8508
S22.27452.77812.77812.77812.77813.85081.59651.59651.59651.59651.5764
F31.59652.77812.25773.19292.25772.24422.58043.72393.72392.58044.1679
F41.59652.77812.25772.25773.19292.24423.72393.72392.58042.58044.1679
F51.59652.77813.19292.25772.25772.24423.72392.58042.58043.72394.1679
F61.59652.77812.25773.19292.25772.24422.58042.58043.72393.72394.1679
F71.57643.85082.24422.24422.24422.24424.16794.16794.16794.16795.4272
F82.77811.59652.58043.72393.72392.58044.16792.25773.19292.25772.2442
F92.77811.59653.72393.72392.58042.58044.16792.25772.25773.19292.2442
F102.77811.59653.72392.58042.58043.72394.16793.19292.25772.25772.2442
F112.77811.59652.58042.58043.72393.72394.16792.25773.19292.25772.2442
F123.85081.57644.16794.16794.16794.16795.42722.24422.24422.24422.2442

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 89.970 S1 S2 F9 89.970
S1 S2 F10 89.970 S1 S2 F11 89.970
S1 S2 F12 180.000 S2 S1 F3 89.970
S2 S1 F4 89.970 S2 S1 F5 89.970
S2 S1 F6 89.970 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.940
F3 S1 F6 90.000 F3 S1 F7 90.030
F4 S1 F5 90.000 F4 S1 F6 179.940
F4 S1 F7 90.030 F5 S1 F6 90.000
F5 S1 F7 90.030 F6 S1 F7 90.030
F8 S2 F9 90.000 F8 S2 F10 179.940
F8 S2 F11 90.000 F8 S2 F12 90.030
F9 S2 F10 90.000 F9 S2 F11 179.940
F9 S2 F12 90.030 F10 S2 F11 90.000
F10 S2 F12 90.030 F11 S2 F12 90.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.388      
2 S 1.388      
3 F -0.284      
4 F -0.284      
5 F -0.284      
6 F -0.284      
7 F -0.254      
8 F -0.284      
9 F -0.284      
10 F -0.284      
11 F -0.284      
12 F -0.254      


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 -79.250 0.000 0.000
y 0.000 -79.250 0.000
z 0.000 0.000 -77.870
Traceless
 xyz
x -0.690 0.000 0.000
y 0.000 -0.690 0.000
z 0.000 0.000 1.380
Polar
3z2-r22.760
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 6.158 0.000 0.000
y 0.000 6.158 0.000
z 0.000 0.000 7.981


<r2> (average value of r2) Å2
<r2> 499.628
(<r2>)1/2 22.352