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

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-1792.122638
Energy at 298.15K 
HF Energy-1789.470392
Nuclear repulsion energy1463.995782
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 CCSD=FULL/TZVP
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 929 880 0.00      
2 A1 691 655 0.00      
3 A1 628 595 0.00      
4 A1 245 232 0.00      
5 B1 104 99 0.00      
6 B2 836 792 682.33      
7 B2 674 639 12.97      
8 B2 542 513 266.00      
9 E1 971 920 704.69      
9 E1 971 920 704.69      
10 E1 564 534 24.69      
10 E1 564 534 24.69      
11 E1 412 391 2.27      
11 E1 412 391 2.27      
12 E1 179 170 0.50      
12 E1 179 170 0.50      
13 E2 635 602 0.00      
13 E2 635 602 0.00      
14 E2 499 473 0.00      
14 E2 499 473 0.00      
15 E2 337 319 0.00      
15 E2 337 319 0.00      
16 E3 900 853 0.00      
16 E3 900 853 0.00      
17 E3 573 543 0.00      
17 E3 573 543 0.00      
18 E3 421 399 0.00      
18 E3 421 399 0.00      
19 E3 250 237 0.00      
19 E3 250 237 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8067.2 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 7643.6 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 CCSD=FULL/TZVP
ABC
0.04358 0.02200 0.02200

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.153
S2 0.000 0.000 -1.153
F3 0.000 1.595 1.158
F4 -1.595 0.000 1.158
F5 0.000 -1.595 1.158
F6 1.595 0.000 1.158
F7 0.000 0.000 2.735
F8 1.128 1.128 -1.158
F9 1.128 -1.128 -1.158
F10 -1.128 -1.128 -1.158
F11 -1.128 1.128 -1.158
F12 0.000 0.000 -2.735

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.30521.59531.59531.59531.59531.58192.80772.80772.80772.80773.8871
S22.30522.80772.80772.80772.80773.88711.59531.59531.59531.59531.5819
F31.59532.80772.25613.19062.25612.24292.61803.74863.74862.61804.2066
F41.59532.80772.25612.25613.19062.24293.74863.74862.61802.61804.2066
F51.59532.80773.19062.25612.25612.24293.74862.61802.61803.74864.2066
F61.59532.80772.25613.19062.25612.24292.61802.61803.74863.74864.2066
F71.58193.88712.24292.24292.24292.24294.20664.20664.20664.20665.4690
F82.80771.59532.61803.74863.74862.61804.20662.25613.19062.25612.2429
F92.80771.59533.74863.74862.61802.61804.20662.25612.25613.19062.2429
F102.80771.59533.74862.61802.61803.74864.20663.19062.25612.25612.2429
F112.80771.59532.61802.61803.74863.74864.20662.25613.19062.25612.2429
F123.88711.58194.20664.20664.20664.20665.46902.24292.24292.24292.2429

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 90.191 S1 S2 F9 90.191
S1 S2 F10 90.191 S1 S2 F11 90.191
S1 S2 F12 180.000 S2 S1 F3 90.191
S2 S1 F4 90.191 S2 S1 F5 90.191
S2 S1 F6 90.191 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.619
F3 S1 F6 89.999 F3 S1 F7 89.809
F4 S1 F5 89.999 F4 S1 F6 179.619
F4 S1 F7 89.809 F5 S1 F6 89.999
F5 S1 F7 89.809 F6 S1 F7 89.809
F8 S2 F9 89.999 F8 S2 F10 179.619
F8 S2 F11 89.999 F8 S2 F12 89.809
F9 S2 F10 89.999 F9 S2 F11 179.619
F9 S2 F12 89.809 F10 S2 F11 89.999
F10 S2 F12 89.809 F11 S2 F12 89.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability