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

using model chemistry: M06-2X/aug-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 M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-1794.361076
Energy at 298.15K 
HF Energy-1794.361076
Nuclear repulsion energy1460.699194
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/aug-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 950 950 0.00      
2 A1 694 694 0.00      
3 A1 629 629 0.00      
4 A1 268 268 0.00      
5 B1 135 135 0.00      
6 B2 851 851 607.34      
7 B2 671 671 6.16      
8 B2 523 523 272.26      
9 E1 976 976 631.39      
9 E1 976 976 631.39      
10 E1 538 538 19.62      
10 E1 538 538 19.62      
11 E1 400 400 1.64      
11 E1 400 400 1.64      
12 E1 186 186 0.36      
12 E1 186 186 0.36      
13 E2 646 646 0.00      
13 E2 646 646 0.00      
14 E2 472 472 0.00      
14 E2 472 472 0.00      
15 E2 333 333 0.00      
15 E2 333 333 0.00      
16 E3 906 906 0.00      
16 E3 906 906 0.00      
17 E3 550 550 0.00      
17 E3 550 550 0.00      
18 E3 398 398 0.00      
18 E3 398 398 0.00      
19 E3 254 254 0.00      
19 E3 254 254 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8018.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8018.9 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/aug-cc-pVDZ
ABC
0.04287 0.02213 0.02213

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.138
S2 0.000 0.000 -1.138
F3 0.000 1.608 1.143
F4 -1.608 0.000 1.143
F5 0.000 -1.608 1.143
F6 1.608 0.000 1.143
F7 0.000 0.000 2.732
F8 1.137 1.137 -1.143
F9 1.137 -1.137 -1.143
F10 -1.137 -1.137 -1.143
F11 -1.137 1.137 -1.143
F12 0.000 0.000 -2.732

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.27631.60851.60851.60851.60851.59382.79142.79142.79142.79143.8701
S22.27632.79142.79142.79142.79143.87011.60851.60851.60851.60851.5938
F31.60852.79142.27473.21692.27472.26082.59693.74983.74982.59694.1957
F41.60852.79142.27472.27473.21692.26083.74983.74982.59692.59694.1957
F51.60852.79143.21692.27472.27472.26083.74982.59692.59693.74984.1957
F61.60852.79142.27473.21692.27472.26082.59692.59693.74983.74984.1957
F71.59383.87012.26082.26082.26082.26084.19574.19574.19574.19575.4639
F82.79141.60852.59693.74983.74982.59694.19572.27473.21692.27472.2608
F92.79141.60853.74983.74982.59692.59694.19572.27472.27473.21692.2608
F102.79141.60853.74982.59692.59693.74984.19573.21692.27472.27472.2608
F112.79141.60852.59692.59693.74983.74984.19572.27473.21692.27472.2608
F123.87011.59384.19574.19574.19574.19575.46392.26082.26082.26082.2608

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 90.181 S1 S2 F9 90.181
S1 S2 F10 90.181 S1 S2 F11 90.181
S1 S2 F12 180.000 S2 S1 F3 90.181
S2 S1 F4 90.181 S2 S1 F5 90.181
S2 S1 F6 90.181 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.638
F3 S1 F6 89.999 F3 S1 F7 89.819
F4 S1 F5 89.999 F4 S1 F6 179.638
F4 S1 F7 89.819 F5 S1 F6 89.999
F5 S1 F7 89.819 F6 S1 F7 89.819
F8 S2 F9 89.999 F8 S2 F10 179.638
F8 S2 F11 89.999 F8 S2 F12 89.819
F9 S2 F10 89.999 F9 S2 F11 179.638
F9 S2 F12 89.819 F10 S2 F11 89.999
F10 S2 F12 89.819 F11 S2 F12 89.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.457      
2 S 2.457      
3 F -0.492      
4 F -0.492      
5 F -0.492      
6 F -0.492      
7 F -0.488      
8 F -0.492      
9 F -0.492      
10 F -0.492      
11 F -0.492      
12 F -0.488      


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 -77.464 0.000 0.000
y 0.000 -77.464 0.000
z 0.000 0.000 -76.627
Traceless
 xyz
x -0.418 0.000 0.000
y 0.000 -0.418 0.000
z 0.000 0.000 0.836
Polar
3z2-r21.673
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 8.152 0.000 0.000
y 0.000 8.152 0.000
z 0.000 0.000 10.351


<r2> (average value of r2) Å2
<r2> 504.383
(<r2>)1/2 22.458