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

using model chemistry: LSDA/STO-3G

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/STO-3G
 hartrees
Energy at 0K-1764.110662
Energy at 298.15K 
HF Energy-1764.110662
Nuclear repulsion energy1315.432040
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/STO-3G
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 828 741 0.00      
2 A1 606 542 0.00      
3 A1 419 375 0.00      
4 A1 122 110 0.00      
5 B1 11 10 0.00      
6 B2 769 688 261.14      
7 B2 604 540 3.60      
8 B2 363 325 125.92      
9 E1 907 812 202.83      
9 E1 907 812 202.83      
10 E1 354 317 11.57      
10 E1 354 317 11.57      
11 E1 235 211 0.75      
11 E1 235 211 0.75      
12 E1 57 51 0.44      
12 E1 57 51 0.44      
13 E2 575 515 0.00      
13 E2 575 515 0.00      
14 E2 298 267 0.00      
14 E2 298 267 0.00      
15 E2 199 178 0.00      
15 E2 199 178 0.00      
16 E3 900 806 0.00      
16 E3 900 806 0.00      
17 E3 357 320 0.00      
17 E3 357 320 0.00      
18 E3 249 223 0.00      
18 E3 249 223 0.00      
19 E3 117 105 0.00      
19 E3 117 105 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6108.7 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 5470.3 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/STO-3G
ABC
0.03632 0.01721 0.01721

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.313
S2 0.000 0.000 -1.313
F3 0.000 1.748 1.366
F4 -1.748 0.000 1.366
F5 0.000 -1.748 1.366
F6 1.748 0.000 1.366
F7 0.000 0.000 3.052
F8 1.236 1.236 -1.366
F9 1.236 -1.236 -1.366
F10 -1.236 -1.236 -1.366
F11 -1.236 1.236 -1.366
F12 0.000 0.000 -3.052

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.62561.74831.74831.74831.74831.73973.19813.19813.19813.19814.3653
S22.62563.19813.19813.19813.19814.36531.74831.74831.74831.74831.7397
F31.74833.19812.47143.49502.47142.42883.04124.22924.22923.04124.7512
F41.74833.19812.47142.47143.49502.42884.22924.22923.04123.04124.7512
F51.74833.19813.49502.47142.47142.42884.22923.04123.04124.22924.7512
F61.74833.19812.47143.49502.47142.42883.04123.04124.22924.22924.7512
F71.73974.36532.42882.42882.42882.42884.75124.75124.75124.75126.1049
F83.19811.74833.04124.22924.22923.04124.75122.47143.49502.47142.4288
F93.19811.74834.22924.22923.04123.04124.75122.47142.47143.49502.4288
F103.19811.74834.22923.04123.04124.22924.75123.49502.47142.47142.4288
F113.19811.74833.04123.04124.22924.22924.75122.47143.49502.47142.4288
F124.36531.73974.75124.75124.75124.75126.10492.42882.42882.42882.4288

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 91.733 S1 S2 F9 91.733
S1 S2 F10 91.733 S1 S2 F11 91.733
S1 S2 F12 180.000 S2 S1 F3 91.733
S2 S1 F4 91.733 S2 S1 F5 91.733
S2 S1 F6 91.733 S2 S1 F7 180.000
F3 S1 F4 89.948 F3 S1 F5 176.535
F3 S1 F6 89.948 F3 S1 F7 88.267
F4 S1 F5 89.948 F4 S1 F6 176.535
F4 S1 F7 88.267 F5 S1 F6 89.948
F5 S1 F7 88.267 F6 S1 F7 88.267
F8 S2 F9 89.948 F8 S2 F10 176.535
F8 S2 F11 89.948 F8 S2 F12 88.267
F9 S2 F10 89.948 F9 S2 F11 176.535
F9 S2 F12 88.267 F10 S2 F11 89.948
F10 S2 F12 88.267 F11 S2 F12 88.267
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.725      
2 S 0.725      
3 F -0.146      
4 F -0.146      
5 F -0.146      
6 F -0.146      
7 F -0.142      
8 F -0.146      
9 F -0.146      
10 F -0.146      
11 F -0.146      
12 F -0.142      


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 -66.815 0.000 0.000
y 0.000 -66.815 0.000
z 0.000 0.000 -66.836
Traceless
 xyz
x 0.010 0.000 0.000
y 0.000 0.010 0.000
z 0.000 0.000 -0.021
Polar
3z2-r2-0.041
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 6.337 0.000 0.000
y 0.000 6.337 0.000
z 0.000 0.000 12.522


<r2> (average value of r2) Å2
<r2> 618.756
(<r2>)1/2 24.875