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

using model chemistry: B2PLYP=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-1794.351848
Energy at 298.15K 
HF Energy-1793.331882
Nuclear repulsion energy1464.208840
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 B2PLYP=FULL/cc-pVTZ
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 912 872 0.00      
2 A1 231 221 0.00      
3 B1 93 89 0.00      
4 B2 821 785 639.02      
5 E2 931 890 652.36      
6 E2 931 890 652.36      
7 E2 856 818 0.00      
8 E2 856 818 0.00      
9 E2 675 646 0.00      
9 E2 664 634 17.38      
10 E2 619 591 0.00      
10 E2 617 590 0.00      
11 E2 617 590 0.00      
11 E2 560 536 0.00      
12 E2 560 536 0.00      
12 E2 551 527 15.75      
13 E2 551 527 15.75      
13 E2 528 505 236.98      
14 E2 485 463 0.00      
14 E2 485 463 0.00      
15 E2 409 391 0.00      
15 E2 409 391 0.00      
16 E2 398 381 1.61      
16 E2 398 381 1.61      
17 E2 328 313 0.00      
17 E2 328 313 0.00      
18 E2 242 231 0.00      
18 E2 242 231 0.00      
19 E2 173 165 0.29      
19 E2 173 165 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 7820.5 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 7474.9 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 B2PLYP=FULL/cc-pVTZ
ABC
0.04357 0.02201 0.02201

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.154
S2 0.000 0.000 -1.154
F3 0.000 1.595 1.159
F4 -1.595 0.000 1.159
F5 0.000 -1.595 1.159
F6 1.595 0.000 1.159
F7 0.000 0.000 2.730
F8 1.128 1.128 -1.159
F9 1.128 -1.128 -1.159
F10 -1.128 -1.128 -1.159
F11 -1.128 1.128 -1.159
F12 0.000 0.000 -2.730

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.30861.59551.59551.59551.59551.57592.81022.81022.81022.81023.8845
S22.30862.81022.81022.81022.81023.88451.59551.59551.59551.59551.5759
F31.59552.81022.25633.19092.25632.23922.62013.75033.75032.62014.2038
F41.59552.81022.25632.25633.19092.23923.75033.75032.62012.62014.2038
F51.59552.81023.19092.25632.25632.23923.75032.62012.62013.75034.2038
F61.59552.81022.25633.19092.25632.23922.62012.62013.75033.75034.2038
F71.57593.88452.23922.23922.23922.23924.20384.20384.20384.20385.4605
F82.81021.59552.62013.75033.75032.62014.20382.25633.19092.25632.2392
F92.81021.59553.75033.75032.62012.62014.20382.25632.25633.19092.2392
F102.81021.59553.75032.62012.62013.75034.20383.19092.25632.25632.2392
F112.81021.59552.62012.62013.75033.75034.20382.25633.19092.25632.2392
F123.88451.57594.20384.20384.20384.20385.46052.23922.23922.23922.2392

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 90.173 S1 S2 F9 90.173
S1 S2 F10 90.173 S1 S2 F11 90.173
S1 S2 F12 180.000 S2 S1 F3 90.173
S2 S1 F4 90.173 S2 S1 F5 90.173
S2 S1 F6 90.173 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.654
F3 S1 F6 89.999 F3 S1 F7 89.827
F4 S1 F5 89.999 F4 S1 F6 179.654
F4 S1 F7 89.827 F5 S1 F6 89.999
F5 S1 F7 89.827 F6 S1 F7 89.827
F8 S2 F9 89.999 F8 S2 F10 179.654
F8 S2 F11 89.999 F8 S2 F12 89.827
F9 S2 F10 89.999 F9 S2 F11 179.654
F9 S2 F12 89.827 F10 S2 F11 89.999
F10 S2 F12 89.827 F11 S2 F12 89.827
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability