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

using model chemistry: MP2=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 MP2=FULL/6-31G
 hartrees
Energy at 0K-1789.939862
Energy at 298.15K 
HF Energy-1788.333960
Nuclear repulsion energy1311.720196
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 MP2=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 774 736 0.00      
2 A1 538 511 0.00      
3 A1 407 387 0.00      
4 A1 127 121 0.00      
5 B1 49 46 0.00      
6 B2 759 721 279.89      
7 B2 545 518 5.71      
8 B2 378 359 164.71      
9 E1 785 746 312.28      
9 E1 785 746 312.28      
10 E1 355 337 20.00      
10 E1 355 337 20.00      
11 E1 239 227 2.75      
11 E1 239 227 2.75      
12 E1 91 86 0.41      
12 E1 91 86 0.41      
13 E2 535 508 0.00      
13 E2 535 508 0.00      
14 E2 310 294 0.00      
14 E2 310 294 0.00      
15 E2 179 170 0.00      
15 E2 179 170 0.00      
16 E3 746 709 0.00      
16 E3 746 709 0.00      
17 E3 354 336 0.00      
17 E3 354 336 0.00      
18 E3 240 228 0.00      
18 E3 240 228 0.00      
19 E3 120 114 0.00      
19 E3 120 114 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5741.8 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 5455.3 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 MP2=FULL/6-31G
ABC
0.03541 0.01745 0.01745

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.335
S2 0.000 0.000 -1.335
F3 0.000 1.770 1.307
F4 -1.770 0.000 1.307
F5 0.000 -1.770 1.307
F6 1.770 0.000 1.307
F7 0.000 0.000 3.054
F8 1.251 1.251 -1.307
F9 1.251 -1.251 -1.307
F10 -1.251 -1.251 -1.307
F11 -1.251 1.251 -1.307
F12 0.000 0.000 -3.054

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.67101.77011.77011.77011.77011.71853.18083.18083.18083.18084.3895
S22.67103.18083.18083.18083.18084.38951.77011.77011.77011.77011.7185
F31.77013.18082.50293.53972.50292.48652.94504.18724.18722.94504.7069
F41.77013.18082.50292.50293.53972.48654.18724.18722.94502.94504.7069
F51.77013.18083.53972.50292.50292.48654.18722.94502.94504.18724.7069
F61.77013.18082.50293.53972.50292.48652.94502.94504.18724.18724.7069
F71.71854.38952.48652.48652.48652.48654.70694.70694.70694.70696.1080
F83.18081.77012.94504.18724.18722.94504.70692.50293.53972.50292.4865
F93.18081.77014.18724.18722.94502.94504.70692.50292.50293.53972.4865
F103.18081.77014.18722.94502.94504.18724.70693.53972.50292.50292.4865
F113.18081.77012.94502.94504.18724.18724.70692.50293.53972.50292.4865
F124.38951.71854.70694.70694.70694.70696.10802.48652.48652.48652.4865

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 89.094 S1 S2 F9 89.094
S1 S2 F10 89.094 S1 S2 F11 89.094
S1 S2 F12 180.000 S2 S1 F3 89.094
S2 S1 F4 89.094 S2 S1 F5 89.094
S2 S1 F6 89.094 S2 S1 F7 180.000
F3 S1 F4 89.986 F3 S1 F5 178.187
F3 S1 F6 89.986 F3 S1 F7 90.906
F4 S1 F5 89.986 F4 S1 F6 178.187
F4 S1 F7 90.906 F5 S1 F6 89.986
F5 S1 F7 90.906 F6 S1 F7 90.906
F8 S2 F9 89.986 F8 S2 F10 178.187
F8 S2 F11 89.986 F8 S2 F12 90.906
F9 S2 F10 89.986 F9 S2 F11 178.187
F9 S2 F12 90.906 F10 S2 F11 89.986
F10 S2 F12 90.906 F11 S2 F12 90.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability