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

using model chemistry: MP3=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at MP3=FULL/6-31G
 hartrees
Energy at 0K-1789.840147
Energy at 298.15K 
HF Energy-1788.347800
Nuclear repulsion energy1329.401848
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 MP3=FULL/6-31G
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 809 809 0.00      
2 A1 570 570 0.00      
3 A1 444 444 0.00      
4 A1 142 142 0.00      
5 B1 59 59 0.00      
6 B2 783 783 315.62      
7 B2 577 577 2.61      
8 B2 391 391 270.90      
9 E1 842 842 308.31      
9 E1 842 842 308.31      
10 E1 376 376 30.28      
10 E1 376 376 30.28      
11 E1 259 259 3.58      
11 E1 259 259 3.58      
12 E1 102 102 0.55      
12 E1 102 102 0.55      
13 E2 570 570 0.00      
13 E2 570 570 0.00      
14 E2 327 327 0.00      
14 E2 327 327 0.00      
15 E2 201 201 0.00      
15 E2 201 201 0.00      
16 E3 805 805 0.00      
16 E3 805 805 0.00      
17 E3 375 375 0.00      
17 E3 375 375 0.00      
18 E3 259 259 0.00      
18 E3 259 259 0.00      
19 E3 138 138 0.00      
19 E3 138 138 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6140.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6140.4 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 MP3=FULL/6-31G
ABC
0.03626 0.01798 0.01798

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.304
S2 0.000 0.000 -1.304
F3 0.000 1.749 1.285
F4 -1.749 0.000 1.285
F5 0.000 -1.749 1.285
F6 1.749 0.000 1.285
F7 0.000 0.000 3.014
F8 1.237 1.237 -1.285
F9 1.237 -1.237 -1.285
F10 -1.237 -1.237 -1.285
F11 -1.237 1.237 -1.285
F12 0.000 0.000 -3.014

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.60731.74911.74911.74911.74911.71053.12453.12453.12453.12454.3179
S22.60733.12453.12453.12453.12454.31791.74911.74911.74911.74911.7105
F31.74913.12452.47353.49802.47352.45922.89854.12964.12962.89854.6417
F41.74913.12452.47352.47353.49802.45924.12964.12962.89852.89854.6417
F51.74913.12453.49802.47352.47352.45924.12962.89852.89854.12964.6417
F61.74913.12452.47353.49802.47352.45922.89852.89854.12964.12964.6417
F71.71054.31792.45922.45922.45922.45924.64174.64174.64174.64176.0284
F83.12451.74912.89854.12964.12962.89854.64172.47353.49802.47352.4592
F93.12451.74914.12964.12962.89852.89854.64172.47352.47353.49802.4592
F103.12451.74914.12962.89852.89854.12964.64173.49802.47352.47352.4592
F113.12451.74912.89852.89854.12964.12964.64172.47353.49802.47352.4592
F124.31791.71054.64174.64174.64174.64176.02842.45922.45922.45922.4592

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 89.403 S1 S2 F9 89.403
S1 S2 F10 89.403 S1 S2 F11 89.403
S1 S2 F12 180.000 S2 S1 F3 89.403
S2 S1 F4 89.403 S2 S1 F5 89.403
S2 S1 F6 89.403 S2 S1 F7 180.000
F3 S1 F4 89.994 F3 S1 F5 178.806
F3 S1 F6 89.994 F3 S1 F7 90.597
F4 S1 F5 89.994 F4 S1 F6 178.806
F4 S1 F7 90.597 F5 S1 F6 89.994
F5 S1 F7 90.597 F6 S1 F7 90.597
F8 S2 F9 89.994 F8 S2 F10 178.806
F8 S2 F11 89.994 F8 S2 F12 90.597
F9 S2 F10 89.994 F9 S2 F11 178.806
F9 S2 F12 90.597 F10 S2 F11 89.994
F10 S2 F12 90.597 F11 S2 F12 90.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability