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

using model chemistry: mPW1PW91/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 mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-1794.510432
Energy at 298.15K 
HF Energy-1794.510432
Nuclear repulsion energy1446.824110
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 mPW1PW91/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 906 868 0.00      
2 A1 669 641 0.00      
3 A1 598 573 0.00      
4 A1 227 218 0.00      
5 B1 90 87 0.00      
6 B2 819 785 596.32      
7 B2 650 623 2.28      
8 B2 508 487 243.66      
9 E1 950 910 612.04      
9 E1 950 910 612.04      
10 E1 521 499 16.40      
10 E1 521 499 16.40      
11 E1 377 361 0.91      
11 E1 377 361 0.91      
12 E1 164 157 0.22      
12 E1 164 157 0.22      
13 E2 627 601 0.00      
13 E2 627 601 0.00      
14 E2 454 435 0.00      
14 E2 454 435 0.00      
15 E2 313 300 0.00      
15 E2 313 300 0.00      
16 E3 883 846 0.00      
16 E3 883 846 0.00      
17 E3 530 508 0.00      
17 E3 530 508 0.00      
18 E3 384 368 0.00      
18 E3 384 368 0.00      
19 E3 228 218 0.00      
19 E3 228 218 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7661.1 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 7341.6 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 mPW1PW91/aug-cc-pVDZ
ABC
0.04237 0.02157 0.02157

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.159
S2 0.000 0.000 -1.159
F3 0.000 1.618 1.166
F4 -1.618 0.000 1.166
F5 0.000 -1.618 1.166
F6 1.618 0.000 1.166
F7 0.000 0.000 2.763
F8 1.144 1.144 -1.166
F9 1.144 -1.144 -1.166
F10 -1.144 -1.144 -1.166
F11 -1.144 1.144 -1.166
F12 0.000 0.000 -2.763

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.31741.61801.61801.61801.61801.60422.83222.83222.83222.83223.9215
S22.31742.83222.83222.83222.83223.92151.61801.61801.61801.61801.6042
F31.61802.83222.28813.23592.28812.27332.64023.79143.79142.64024.2488
F41.61802.83222.28812.28813.23592.27333.79143.79142.64022.64024.2488
F51.61802.83223.23592.28812.28812.27333.79142.64022.64023.79144.2488
F61.61802.83222.28813.23592.28812.27332.64022.64023.79143.79144.2488
F71.60423.92152.27332.27332.27332.27334.24884.24884.24884.24885.5257
F82.83221.61802.64023.79143.79142.64024.24882.28813.23592.28812.2733
F92.83221.61803.79143.79142.64022.64024.24882.28812.28813.23592.2733
F102.83221.61803.79142.64022.64023.79144.24883.23592.28812.28812.2733
F112.83221.61802.64022.64023.79143.79144.24882.28813.23592.28812.2733
F123.92151.60424.24884.24884.24884.24885.52572.27332.27332.27332.2733

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 90.255 S1 S2 F9 90.255
S1 S2 F10 90.255 S1 S2 F11 90.255
S1 S2 F12 180.000 S2 S1 F3 90.255
S2 S1 F4 90.255 S2 S1 F5 90.255
S2 S1 F6 90.255 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.490
F3 S1 F6 89.999 F3 S1 F7 89.745
F4 S1 F5 89.999 F4 S1 F6 179.490
F4 S1 F7 89.745 F5 S1 F6 89.999
F5 S1 F7 89.745 F6 S1 F7 89.745
F8 S2 F9 89.999 F8 S2 F10 179.490
F8 S2 F11 89.999 F8 S2 F12 89.745
F9 S2 F10 89.999 F9 S2 F11 179.490
F9 S2 F12 89.745 F10 S2 F11 89.999
F10 S2 F12 89.745 F11 S2 F12 89.745
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.502      
2 S 2.502      
3 F -0.500      
4 F -0.500      
5 F -0.500      
6 F -0.500      
7 F -0.502      
8 F -0.500      
9 F -0.500      
10 F -0.500      
11 F -0.500      
12 F -0.502      


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 -77.134 0.000 0.000
y 0.000 -77.134 0.000
z 0.000 0.000 -76.520
Traceless
 xyz
x -0.307 0.000 0.000
y 0.000 -0.307 0.000
z 0.000 0.000 0.613
Polar
3z2-r21.227
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 8.566 0.000 0.000
y 0.000 8.566 0.000
z 0.000 0.000 11.015


<r2> (average value of r2) Å2
<r2> 514.754
(<r2>)1/2 22.688