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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1791.683105
Energy at 298.15K 
HF Energy-1789.209094
Nuclear repulsion energy1441.785402
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/aug-cc-pVDZ
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 895 858 0.00      
2 A1 655 628 0.00      
3 A1 593 568 0.00      
4 A1 234 225 0.00      
5 B1 103 99 0.00      
6 B2 809 776 584.57      
7 B2 638 611 2.81      
8 B2 506 485 230.28      
9 E1 933 895 602.98      
9 E1 933 895 602.98      
10 E1 516 495 15.74      
10 E1 516 495 15.74      
11 E1 378 362 0.91      
11 E1 378 362 0.91      
12 E1 170 163 0.18      
12 E1 170 163 0.18      
13 E2 618 592 0.00      
13 E2 618 592 0.00      
14 E2 452 434 0.00      
14 E2 452 434 0.00      
15 E2 314 301 0.00      
15 E2 314 301 0.00      
16 E3 863 828 0.00      
16 E3 863 828 0.00      
17 E3 527 505 0.00      
17 E3 527 505 0.00      
18 E3 382 367 0.00      
18 E3 382 367 0.00      
19 E3 232 223 0.00      
19 E3 232 223 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7600.4 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 7288.8 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/aug-cc-pVDZ
ABC
0.04183 0.02154 0.02154

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.156
S2 0.000 0.000 -1.156
F3 0.000 1.628 1.160
F4 -1.628 0.000 1.160
F5 0.000 -1.628 1.160
F6 1.628 0.000 1.160
F7 0.000 0.000 2.769
F8 1.151 1.151 -1.160
F9 1.151 -1.151 -1.160
F10 -1.151 -1.151 -1.160
F11 -1.151 1.151 -1.160
F12 0.000 0.000 -2.769

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.31231.62841.62841.62841.62841.61262.83142.83142.83142.83143.9248
S22.31232.83142.83142.83142.83143.92481.62841.62841.62841.62841.6126
F31.62842.83142.30283.25672.30282.28892.63383.79953.79952.63384.2529
F41.62842.83142.30282.30283.25672.28893.79953.79952.63382.63384.2529
F51.62842.83143.25672.30282.30282.28893.79952.63382.63383.79954.2529
F61.62842.83142.30283.25672.30282.28892.63382.63383.79953.79954.2529
F71.61263.92482.28892.28892.28892.28894.25294.25294.25294.25295.5374
F82.83141.62842.63383.79953.79952.63384.25292.30293.25672.30292.2889
F92.83141.62843.79953.79952.63382.63384.25292.30292.30293.25672.2889
F102.83141.62843.79952.63382.63383.79954.25293.25672.30292.30292.2889
F112.83141.62842.63382.63383.79953.79954.25292.30293.25672.30292.2889
F123.92481.61264.25294.25294.25294.25295.53742.28892.28892.28892.2889

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 90.140 S1 S2 F9 90.140
S1 S2 F10 90.140 S1 S2 F11 90.140
S1 S2 F12 180.000 S2 S1 F3 90.140
S2 S1 F4 90.140 S2 S1 F5 90.140
S2 S1 F6 90.140 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.720
F3 S1 F6 90.000 F3 S1 F7 89.860
F4 S1 F5 90.000 F4 S1 F6 179.720
F4 S1 F7 89.860 F5 S1 F6 90.000
F5 S1 F7 89.860 F6 S1 F7 89.860
F8 S2 F9 90.000 F8 S2 F10 179.720
F8 S2 F11 90.000 F8 S2 F12 89.860
F9 S2 F10 90.000 F9 S2 F11 179.720
F9 S2 F12 89.860 F10 S2 F11 90.000
F10 S2 F12 89.860 F11 S2 F12 89.860
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability