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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-1791.235684
Energy at 298.15K 
HF Energy-1789.083428
Nuclear repulsion energy1457.939339
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/6-31+G**
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 925 874 0.00      
2 A1 692 654 0.00      
3 A1 615 581 0.00      
4 A1 245 232 0.00      
5 B1 109 103 0.00      
6 B2 833 788 641.11      
7 B2 672 635 10.18      
8 B2 528 499 262.61      
9 E1 965 912 673.27      
9 E1 965 912 673.27      
10 E1 541 512 23.56      
10 E1 541 512 23.56      
11 E1 398 377 1.96      
11 E1 398 377 1.96      
12 E1 179 169 0.26      
12 E1 179 169 0.26      
13 E2 634 600 0.00      
13 E2 634 600 0.00      
14 E2 477 451 0.00      
14 E2 477 451 0.00      
15 E2 325 308 0.00      
15 E2 325 308 0.00      
16 E3 894 845 0.00      
16 E3 894 845 0.00      
17 E3 550 520 0.00      
17 E3 550 520 0.00      
18 E3 401 380 0.00      
18 E3 401 380 0.00      
19 E3 245 232 0.00      
19 E3 245 232 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7918.6 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 7486.2 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/6-31+G**
ABC
0.04289 0.02197 0.02197

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.145
S2 0.000 0.000 -1.145
F3 0.000 1.608 1.152
F4 -1.608 0.000 1.152
F5 0.000 -1.608 1.152
F6 1.608 0.000 1.152
F7 0.000 0.000 2.741
F8 1.137 1.137 -1.152
F9 1.137 -1.137 -1.152
F10 -1.137 -1.137 -1.152
F11 -1.137 1.137 -1.152
F12 0.000 0.000 -2.741

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.29031.60801.60801.60801.60801.59572.80372.80372.80372.80373.8860
S22.29032.80372.80372.80372.80373.88601.60801.60801.60801.60801.5957
F31.60802.80372.27413.21612.27412.26092.61143.75943.75942.61144.2115
F41.60802.80372.27412.27413.21612.26093.75943.75942.61142.61144.2115
F51.60802.80373.21612.27412.27412.26093.75942.61142.61143.75944.2115
F61.60802.80372.27413.21612.27412.26092.61142.61143.75943.75944.2115
F71.59573.88602.26092.26092.26092.26094.21154.21154.21154.21155.4817
F82.80371.60802.61143.75943.75942.61144.21152.27413.21612.27412.2609
F92.80371.60803.75943.75942.61142.61144.21152.27412.27413.21612.2609
F102.80371.60803.75942.61142.61143.75944.21153.21612.27412.27412.2609
F112.80371.60802.61142.61143.75943.75944.21152.27413.21612.27412.2609
F123.88601.59574.21154.21154.21154.21155.48172.26092.26092.26092.2609

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 90.229 S1 S2 F9 90.229
S1 S2 F10 90.229 S1 S2 F11 90.229
S1 S2 F12 180.000 S2 S1 F3 90.229
S2 S1 F4 90.229 S2 S1 F5 90.229
S2 S1 F6 90.229 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.541
F3 S1 F6 89.999 F3 S1 F7 89.771
F4 S1 F5 89.999 F4 S1 F6 179.541
F4 S1 F7 89.771 F5 S1 F6 89.999
F5 S1 F7 89.771 F6 S1 F7 89.771
F8 S2 F9 89.999 F8 S2 F10 179.541
F8 S2 F11 89.999 F8 S2 F12 89.771
F9 S2 F10 89.999 F9 S2 F11 179.541
F9 S2 F12 89.771 F10 S2 F11 89.999
F10 S2 F12 89.771 F11 S2 F12 89.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability