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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-1781.683554
Energy at 298.15K 
HF Energy-1780.195550
Nuclear repulsion energy1489.470093
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 MP2/3-21G*
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 1033 983 0.00      
2 A1 756 719 0.00      
3 A1 653 621 0.00      
4 A1 294 280 0.00      
5 B1 121 115 0.00      
6 B2 940 894 583.51      
7 B2 736 700 1.33      
8 B2 580 552 271.99      
9 E1 1073 1021 582.20      
9 E1 1073 1021 582.20      
10 E1 562 535 38.97      
10 E1 562 535 38.97      
11 E1 420 399 7.58      
11 E1 420 399 7.58      
12 E1 197 187 1.03      
12 E1 197 187 1.03      
13 E2 712 677 0.00      
13 E2 712 677 0.00      
14 E2 496 471 0.00      
14 E2 496 471 0.00      
15 E2 351 334 0.00      
15 E2 351 334 0.00      
16 E3 1000 951 0.00      
16 E3 1000 951 0.00      
17 E3 565 537 0.00      
17 E3 565 537 0.00      
18 E3 419 399 0.00      
18 E3 419 399 0.00      
19 E3 265 252 0.00      
19 E3 265 252 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8615.0 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8195.5 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 MP2/3-21G*
ABC
0.04366 0.02342 0.02342

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.084
S2 0.000 0.000 -1.084
F3 0.000 1.594 1.093
F4 -1.594 0.000 1.093
F5 0.000 -1.594 1.093
F6 1.594 0.000 1.093
F7 0.000 0.000 2.667
F8 1.127 1.127 -1.093
F9 1.127 -1.127 -1.093
F10 -1.127 -1.127 -1.093
F11 -1.127 1.127 -1.093
F12 0.000 0.000 -2.667

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.16751.59381.59381.59381.59381.58282.69752.69752.69752.69753.7503
S22.16752.69752.69752.69752.69753.75031.59381.59381.59381.59381.5828
F31.59382.69752.25403.18762.25402.24002.50253.66703.66702.50254.0829
F41.59382.69752.25402.25403.18762.24003.66703.66702.50252.50254.0829
F51.59382.69753.18762.25402.25402.24003.66702.50252.50253.66704.0829
F61.59382.69752.25403.18762.25402.24002.50252.50253.66703.66704.0829
F71.58283.75032.24002.24002.24002.24004.08294.08294.08294.08295.3330
F82.69751.59382.50253.66703.66702.50254.08292.25403.18762.25402.2400
F92.69751.59383.66703.66702.50252.50254.08292.25402.25403.18762.2400
F102.69751.59383.66702.50252.50253.66704.08293.18762.25402.25402.2400
F112.69751.59382.50252.50253.66703.66704.08292.25403.18762.25402.2400
F123.75031.58284.08294.08294.08294.08295.33302.24002.24002.24002.2400

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 90.315 S1 S2 F9 90.315
S1 S2 F10 90.315 S1 S2 F11 90.315
S1 S2 F12 180.000 S2 S1 F3 90.315
S2 S1 F4 90.315 S2 S1 F5 90.315
S2 S1 F6 90.315 S2 S1 F7 180.000
F3 S1 F4 89.998 F3 S1 F5 179.371
F3 S1 F6 89.998 F3 S1 F7 89.685
F4 S1 F5 89.998 F4 S1 F6 179.371
F4 S1 F7 89.685 F5 S1 F6 89.998
F5 S1 F7 89.685 F6 S1 F7 89.685
F8 S2 F9 89.998 F8 S2 F10 179.371
F8 S2 F11 89.998 F8 S2 F12 89.685
F9 S2 F10 89.998 F9 S2 F11 179.371
F9 S2 F12 89.685 F10 S2 F11 89.998
F10 S2 F12 89.685 F11 S2 F12 89.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability