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: LSDA/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 LSDA/6-311G*
 hartrees
Energy at 0K-1788.409251
Energy at 298.15K 
HF Energy-1788.409251
Nuclear repulsion energy1460.269958
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 LSDA/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 880 865 0.00      
2 A1 641 631 0.00      
3 A1 578 568 0.00      
4 A1 232 228 0.00      
5 B1 95 93 0.00      
6 B2 790 777 594.08      
7 B2 621 611 3.89      
8 B2 498 490 252.25      
9 E1 898 883 631.14      
9 E1 898 883 631.14      
10 E1 506 498 19.89      
10 E1 506 498 19.89      
11 E1 366 360 2.37      
11 E1 366 360 2.37      
12 E1 159 157 0.44      
12 E1 159 157 0.44      
13 E2 592 582 0.00      
13 E2 592 582 0.00      
14 E2 445 438 0.00      
14 E2 445 438 0.00      
15 E2 298 293 0.00      
15 E2 298 293 0.00      
16 E3 816 803 0.00      
16 E3 816 803 0.00      
17 E3 514 505 0.00      
17 E3 514 505 0.00      
18 E3 373 367 0.00      
18 E3 373 367 0.00      
19 E3 223 220 0.00      
19 E3 223 220 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7355.8 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 7235.9 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 LSDA/6-311G*
ABC
0.04280 0.02214 0.02214

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.146
S2 0.000 0.000 -1.146
F3 0.000 1.610 1.138
F4 -1.610 0.000 1.138
F5 0.000 -1.610 1.138
F6 1.610 0.000 1.138
F7 0.000 0.000 2.732
F8 1.138 1.138 -1.138
F9 1.138 -1.138 -1.138
F10 -1.138 -1.138 -1.138
F11 -1.138 1.138 -1.138
F12 0.000 0.000 -2.732

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.29141.60971.60971.60971.60971.58652.79432.79432.79432.79433.8779
S22.29142.79432.79432.79432.79433.87791.60971.60971.60971.60971.5865
F31.60972.79432.27653.21942.27652.26532.58863.74573.74572.58864.1919
F41.60972.79432.27652.27653.21942.26533.74573.74572.58862.58864.1919
F51.60972.79433.21942.27652.27652.26533.74572.58862.58863.74574.1919
F61.60972.79432.27653.21942.27652.26532.58862.58863.74573.74574.1919
F71.58653.87792.26532.26532.26532.26534.19194.19194.19194.19195.4645
F82.79431.60972.58863.74573.74572.58864.19192.27653.21942.27652.2653
F92.79431.60973.74573.74572.58862.58864.19192.27652.27653.21942.2653
F102.79431.60973.74572.58862.58863.74574.19193.21942.27652.27652.2653
F112.79431.60972.58862.58863.74573.74574.19192.27653.21942.27652.2653
F123.87791.58654.19194.19194.19194.19195.46452.26532.26532.26532.2653

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 89.738 S1 S2 F9 89.738
S1 S2 F10 89.738 S1 S2 F11 89.738
S1 S2 F12 180.000 S2 S1 F3 89.738
S2 S1 F4 89.738 S2 S1 F5 89.738
S2 S1 F6 89.738 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.475
F3 S1 F6 89.999 F3 S1 F7 90.262
F4 S1 F5 89.999 F4 S1 F6 179.475
F4 S1 F7 90.262 F5 S1 F6 89.999
F5 S1 F7 90.262 F6 S1 F7 90.262
F8 S2 F9 89.999 F8 S2 F10 179.475
F8 S2 F11 89.999 F8 S2 F12 90.262
F9 S2 F10 89.999 F9 S2 F11 179.475
F9 S2 F12 90.262 F10 S2 F11 89.999
F10 S2 F12 90.262 F11 S2 F12 90.262
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.170      
2 S 1.170      
3 F -0.240      
4 F -0.240      
5 F -0.240      
6 F -0.240      
7 F -0.210      
8 F -0.240      
9 F -0.240      
10 F -0.240      
11 F -0.240      
12 F -0.210      


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 -78.783 0.000 0.000
y 0.000 -78.783 0.000
z 0.000 0.000 -77.257
Traceless
 xyz
x -0.763 0.000 0.000
y 0.000 -0.763 0.000
z 0.000 0.000 1.526
Polar
3z2-r23.052
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 6.720 0.000 0.000
y 0.000 6.720 0.000
z 0.000 0.000 8.916


<r2> (average value of r2) Å2
<r2> 505.125
(<r2>)1/2 22.475