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

using model chemistry: CISD/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 CISD/3-21G
 hartrees
Energy at 0K-1780.649922
Energy at 298.15K 
HF Energy-1779.534606
Nuclear repulsion energy1415.486597
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 CISD/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 1027 966 0.00      
2 A1 716 674 0.00      
3 A1 572 538 0.00      
4 A1 199 187 0.00      
5 B1 65 61 0.00      
6 B2 961 904 516.49      
7 B2 695 654 18.84      
8 B2 458 431 545.24      
9 E1 1044 983 470.21      
9 E1 1044 983 470.21      
10 E1 468 441 51.08      
10 E1 468 441 51.08      
11 E1 320 301 6.94      
11 E1 320 301 6.94      
12 E1 119 112 1.16      
12 E1 119 112 1.16      
13 E2 703 662 0.00      
13 E2 703 662 0.00      
14 E2 397 373 0.00      
14 E2 397 373 0.00      
15 E2 256 241 0.00      
15 E2 256 241 0.00      
16 E3 986 929 0.00      
16 E3 986 929 0.00      
17 E3 464 437 0.00      
17 E3 464 437 0.00      
18 E3 321 302 0.00      
18 E3 321 302 0.00      
19 E3 174 164 0.00      
19 E3 174 164 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7597.9 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 7151.9 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 CISD/3-21G
ABC
0.04077 0.02055 0.02055

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.210
S2 0.000 0.000 -1.210
F3 0.000 1.649 1.193
F4 -1.649 0.000 1.193
F5 0.000 -1.649 1.193
F6 1.649 0.000 1.193
F7 0.000 0.000 2.827
F8 1.166 1.166 -1.193
F9 1.166 -1.166 -1.193
F10 -1.166 -1.166 -1.193
F11 -1.166 1.166 -1.193
F12 0.000 0.000 -2.827

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.42051.64951.64951.64951.64951.61652.91502.91502.91502.91504.0371
S22.42052.91502.91502.91502.91504.03711.64951.64951.64951.64951.6165
F31.64952.91502.33263.29892.33262.32152.69963.87083.87082.69964.3452
F41.64952.91502.33262.33263.29892.32153.87083.87082.69962.69964.3452
F51.64952.91503.29892.33262.33262.32153.87082.69962.69963.87084.3452
F61.64952.91502.33263.29892.33262.32152.69962.69963.87083.87084.3452
F71.61654.03712.32152.32152.32152.32154.34524.34524.34524.34525.6536
F82.91501.64952.69963.87083.87082.69964.34522.33263.29892.33262.3215
F92.91501.64953.87083.87082.69962.69964.34522.33262.33263.29892.3215
F102.91501.64953.87082.69962.69963.87084.34523.29892.33262.33262.3215
F112.91501.64952.69962.69963.87083.87084.34522.33263.29892.33262.3215
F124.03711.61654.34524.34524.34524.34525.65362.32152.32152.32152.3215

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 89.405 S1 S2 F9 89.405
S1 S2 F10 89.405 S1 S2 F11 89.405
S1 S2 F12 180.000 S2 S1 F3 89.405
S2 S1 F4 89.405 S2 S1 F5 89.405
S2 S1 F6 89.405 S2 S1 F7 180.000
F3 S1 F4 89.994 F3 S1 F5 178.810
F3 S1 F6 89.994 F3 S1 F7 90.595
F4 S1 F5 89.994 F4 S1 F6 178.810
F4 S1 F7 90.595 F5 S1 F6 89.994
F5 S1 F7 90.595 F6 S1 F7 90.595
F8 S2 F9 89.994 F8 S2 F10 178.810
F8 S2 F11 89.994 F8 S2 F12 90.595
F9 S2 F10 89.994 F9 S2 F11 178.810
F9 S2 F12 90.595 F10 S2 F11 89.994
F10 S2 F12 90.595 F11 S2 F12 90.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability