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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-1789.882303
Energy at 298.15K 
HF Energy-1788.344662
Nuclear repulsion energy1327.809511
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 QCISD/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 803 774 0.00      
2 A1 569 549 0.00      
3 A1 436 420 0.00      
4 A1 152 147 0.00      
5 B1 60 58 0.00      
6 B2 772 744 340.14      
7 B2 565 544 12.17      
8 B2 368 354 360.81      
9 E1 839 808 306.46      
9 E1 839 808 306.46      
10 E1 369 356 29.57      
10 E1 369 356 29.57      
11 E1 254 245 3.49      
11 E1 254 245 3.49      
12 E1 104 100 0.52      
12 E1 104 100 0.52      
13 E2 564 543 0.00      
13 E2 564 543 0.00      
14 E2 323 311 0.00      
14 E2 323 311 0.00      
15 E2 196 189 0.00      
15 E2 196 189 0.00      
16 E3 800 771 0.00      
16 E3 800 771 0.00      
17 E3 368 355 0.00      
17 E3 368 355 0.00      
18 E3 255 246 0.00      
18 E3 255 246 0.00      
19 E3 138 133 0.00      
19 E3 138 133 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6071.4 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 5850.4 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 QCISD/6-31G
ABC
0.03605 0.01800 0.01800

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.300
S2 0.000 0.000 -1.300
F3 0.000 1.754 1.278
F4 -1.754 0.000 1.278
F5 0.000 -1.754 1.278
F6 1.754 0.000 1.278
F7 0.000 0.000 3.018
F8 1.240 1.240 -1.278
F9 1.240 -1.240 -1.278
F10 -1.240 -1.240 -1.278
F11 -1.240 1.240 -1.278
F12 0.000 0.000 -3.018

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.60021.75431.75431.75431.75431.71793.11843.11843.11843.11844.3181
S22.60023.11843.11843.11843.11844.31811.75431.75431.75431.75431.7179
F31.75433.11842.48073.50832.48072.47062.88744.12804.12802.88744.6405
F41.75433.11842.48072.48073.50832.47064.12804.12802.88742.88744.6405
F51.75433.11843.50832.48072.48072.47064.12802.88742.88744.12804.6405
F61.75433.11842.48073.50832.48072.47062.88742.88744.12804.12804.6405
F71.71794.31812.47062.47062.47062.47064.64054.64054.64054.64056.0360
F83.11841.75432.88744.12804.12802.88744.64052.48073.50832.48072.4706
F93.11841.75434.12804.12802.88742.88744.64052.48072.48073.50832.4706
F103.11841.75434.12802.88742.88744.12804.64053.50832.48072.48072.4706
F113.11841.75432.88742.88744.12804.12804.64052.48073.50832.48072.4706
F124.31811.71794.64054.64054.64054.64056.03602.47062.47062.47062.4706

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 89.283 S1 S2 F9 89.283
S1 S2 F10 89.283 S1 S2 F11 89.283
S1 S2 F12 180.000 S2 S1 F3 89.283
S2 S1 F4 89.283 S2 S1 F5 89.283
S2 S1 F6 89.283 S2 S1 F7 180.000
F3 S1 F4 89.991 F3 S1 F5 178.566
F3 S1 F6 89.991 F3 S1 F7 90.717
F4 S1 F5 89.991 F4 S1 F6 178.566
F4 S1 F7 90.717 F5 S1 F6 89.991
F5 S1 F7 90.717 F6 S1 F7 90.717
F8 S2 F9 89.991 F8 S2 F10 178.566
F8 S2 F11 89.991 F8 S2 F12 90.717
F9 S2 F10 89.991 F9 S2 F11 178.566
F9 S2 F12 90.717 F10 S2 F11 89.991
F10 S2 F12 90.717 F11 S2 F12 90.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability