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

using model chemistry: MP3/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 MP3/cc-pVDZ
 hartrees
Energy at 0K-1791.302957
Energy at 298.15K 
HF Energy-1789.086960
Nuclear repulsion energy1457.748295
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 MP3/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 964 914 0.00      
2 A1 712 674 0.00      
3 A1 630 597 0.00      
4 A1 256 242 0.00      
5 B1 112 106 0.00      
6 B2 877 831 629.41      
7 B2 694 657 2.71      
8 B2 558 529 249.15      
9 E1 1007 954 638.89      
9 E1 1007 954 638.89      
10 E1 549 521 28.32      
10 E1 549 521 28.32      
11 E1 407 386 2.63      
11 E1 407 386 2.63      
12 E1 184 174 0.58      
12 E1 184 174 0.58      
13 E2 669 634 0.00      
13 E2 669 634 0.00      
14 E2 482 457 0.00      
14 E2 482 457 0.00      
15 E2 339 321 0.00      
15 E2 339 321 0.00      
16 E3 942 893 0.00      
16 E3 942 893 0.00      
17 E3 561 531 0.00      
17 E3 561 531 0.00      
18 E3 409 388 0.00      
18 E3 409 388 0.00      
19 E3 255 241 0.00      
19 E3 255 241 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8202.3 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7774.9 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 MP3/cc-pVDZ
ABC
0.04266 0.02206 0.02206

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.139
S2 0.000 0.000 -1.139
F3 0.000 1.613 1.144
F4 -1.613 0.000 1.144
F5 0.000 -1.613 1.144
F6 1.613 0.000 1.144
F7 0.000 0.000 2.737
F8 1.140 1.140 -1.144
F9 1.140 -1.140 -1.144
F10 -1.140 -1.140 -1.144
F11 -1.140 1.140 -1.144
F12 0.000 0.000 -2.737

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.27751.61251.61251.61251.61251.59852.79462.79462.79462.79463.8761
S22.27752.79462.79462.79462.79463.87611.61251.61251.61251.61251.5985
F31.61252.79462.28043.22502.28042.26712.59923.75643.75642.59924.2027
F41.61252.79462.28042.28043.22502.26713.75643.75642.59922.59924.2027
F51.61252.79463.22502.28042.28042.26713.75642.59922.59923.75644.2027
F61.61252.79462.28043.22502.28042.26712.59922.59923.75643.75644.2027
F71.59853.87612.26712.26712.26712.26714.20274.20274.20274.20275.4746
F82.79461.61252.59923.75643.75642.59924.20272.28043.22502.28042.2671
F92.79461.61253.75643.75642.59922.59924.20272.28042.28043.22502.2671
F102.79461.61253.75642.59922.59923.75644.20273.22502.28042.28042.2671
F112.79461.61252.59922.59923.75643.75644.20272.28043.22502.28042.2671
F123.87611.59854.20274.20274.20274.20275.47462.26712.26712.26712.2671

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 90.177 S1 S2 F9 90.177
S1 S2 F10 90.177 S1 S2 F11 90.177
S1 S2 F12 180.000 S2 S1 F3 90.177
S2 S1 F4 90.177 S2 S1 F5 90.177
S2 S1 F6 90.177 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.646
F3 S1 F6 89.999 F3 S1 F7 89.823
F4 S1 F5 89.999 F4 S1 F6 179.646
F4 S1 F7 89.823 F5 S1 F6 89.999
F5 S1 F7 89.823 F6 S1 F7 89.823
F8 S2 F9 89.999 F8 S2 F10 179.646
F8 S2 F11 89.999 F8 S2 F12 89.823
F9 S2 F10 89.999 F9 S2 F11 179.646
F9 S2 F12 89.823 F10 S2 F11 89.999
F10 S2 F12 89.823 F11 S2 F12 89.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability