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

using model chemistry: B2PLYP=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-1784.359978
Energy at 298.15K 
HF Energy-1783.851395
Nuclear repulsion energy1486.685730
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 B2PLYP=FULL/3-21G*
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 1013 1013 0.00      
2 A1 280 280 0.00      
3 B1 119 119 0.00      
4 B2 926 926 562.95      
5 E1 1054 1054 557.88      
6 E1 1054 1054 557.88      
7 E2 737 737 0.00      
8 E2 716 716 0.04      
9 E2 700 700 0.00      
9 E2 700 700 0.00      
10 E2 634 634 0.00      
10 E2 564 564 266.25      
11 E2 546 546 0.00      
11 E2 546 546 0.00      
12 E2 544 544 34.69      
12 E2 544 544 34.69      
13 E2 478 478 0.00      
13 E2 478 478 0.00      
14 E2 405 405 0.00      
14 E2 405 405 0.00      
15 E2 403 403 6.66      
15 E2 403 403 6.66      
16 E2 338 338 0.00      
16 E2 338 338 0.00      
17 E2 253 253 0.00      
17 E2 253 253 0.00      
18 E2 189 189 1.02      
18 E2 189 189 1.02      
19 E3 980 980 0.00      
19 E3 980 980 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8382.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8382.5 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 B2PLYP=FULL/3-21G*
ABC
0.04359 0.02330 0.02330

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.091
S2 0.000 0.000 -1.091
F3 0.000 1.595 1.096
F4 -1.595 0.000 1.096
F5 0.000 -1.595 1.096
F6 1.595 0.000 1.096
F7 0.000 0.000 2.673
F8 1.128 1.128 -1.096
F9 1.128 -1.128 -1.096
F10 -1.128 -1.128 -1.096
F11 -1.128 1.128 -1.096
F12 0.000 0.000 -2.673

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.18201.59521.59521.59521.59521.58202.70702.70702.70702.70703.7639
S22.18202.70702.70702.70702.70703.76391.59521.59521.59521.59521.5820
F31.59522.70702.25603.19052.25602.24312.50923.67343.67342.50924.0927
F41.59522.70702.25602.25603.19052.24313.67343.67342.50922.50924.0927
F51.59522.70703.19052.25602.25602.24313.67342.50922.50923.67344.0927
F61.59522.70702.25603.19052.25602.24312.50922.50923.67343.67344.0927
F71.58203.76392.24312.24312.24312.24314.09274.09274.09274.09275.3459
F82.70701.59522.50923.67343.67342.50924.09272.25603.19052.25602.2431
F92.70701.59523.67343.67342.50922.50924.09272.25602.25603.19052.2431
F102.70701.59523.67342.50922.50923.67344.09273.19052.25602.25602.2431
F112.70701.59522.50922.50923.67343.67344.09272.25603.19052.25602.2431
F123.76391.58204.09274.09274.09274.09275.34592.24312.24312.24312.2431

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 90.182 S1 S2 F9 90.182
S1 S2 F10 90.182 S1 S2 F11 90.182
S1 S2 F12 180.000 S2 S1 F3 90.182
S2 S1 F4 90.182 S2 S1 F5 90.182
S2 S1 F6 90.182 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.636
F3 S1 F6 89.999 F3 S1 F7 89.818
F4 S1 F5 89.999 F4 S1 F6 179.636
F4 S1 F7 89.818 F5 S1 F6 89.999
F5 S1 F7 89.818 F6 S1 F7 89.818
F8 S2 F9 89.999 F8 S2 F10 179.636
F8 S2 F11 89.999 F8 S2 F12 89.818
F9 S2 F10 89.999 F9 S2 F11 179.636
F9 S2 F12 89.818 F10 S2 F11 89.999
F10 S2 F12 89.818 F11 S2 F12 89.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability