return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K-0.739162
HF Energy-0.739162
Nuclear repulsion energy746.200504
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 PM6
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 792 842 0.00      
2 A1 611 649 0.00      
3 A1 471 500 0.00      
4 A1 225 239 0.00      
5 B1 18i 19i 0.00      
6 B2 696 740 549.83      
7 B2 572 608 119.62      
8 B2 430 457 470.92      
9 E1 786 835 692.23      
9 E1 786 835 713.02      
10 E1 429 456 80.57      
10 E1 429 456 77.52      
11 E1 292 310 10.95      
11 E1 292 310 10.19      
12 E1 111 118 4.40      
12 E1 111 118 4.57      
13 E2 479 509 0.00      
13 E2 479 509 0.00      
14 E2 343 364 0.00      
14 E2 343 364 0.00      
15 E2 239 254 0.00      
15 E2 239 254 0.00      
16 E3 732 778 0.75      
16 E3 732 778 0.43      
17 E3 425 452 0.09      
17 E3 425 452 0.16      
18 E3 300 319 0.11      
18 E3 300 319 0.18      
19 E3 154 164 0.00      
19 E3 154 164 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 6180.6 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 6566.3 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 PM6
ABC
0.04517 0.02252 0.02252

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.107
S2 0.000 0.000 -1.107
F3 0.000 1.567 1.174
F4 -1.567 0.000 1.174
F5 0.000 -1.567 1.174
F6 1.567 0.000 1.174
F7 0.000 0.000 2.686
F8 1.108 1.108 -1.174
F9 1.108 -1.108 -1.174
F10 -1.108 -1.108 -1.174
F11 -1.108 1.108 -1.174
F12 0.000 0.000 -2.686

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.21351.56841.56841.56841.56841.57912.76702.76702.76702.76703.7926
S22.21352.76702.76702.76702.76703.79261.56841.56841.56841.56841.5791
F31.56842.76702.21603.13402.21602.17762.63623.72753.72752.63624.1656
F41.56842.76702.21602.21603.13402.17763.72753.72752.63622.63624.1656
F51.56842.76703.13402.21602.21602.17763.72752.63622.63623.72754.1656
F61.56842.76702.21603.13402.21602.17762.63622.63623.72753.72754.1656
F71.57913.79262.17762.17762.17762.17764.16564.16564.16564.16565.3717
F82.76701.56842.63623.72753.72752.63624.16562.21603.13402.21602.1776
F92.76701.56843.72753.72752.63622.63624.16562.21602.21603.13402.1776
F102.76701.56843.72752.63622.63623.72754.16563.13402.21602.21602.1776
F112.76701.56842.63622.63623.72753.72754.16562.21603.13402.21602.1776
F123.79261.57914.16564.16564.16564.16565.37172.17762.17762.17762.1776

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 92.450 S1 S2 F9 92.450
S1 S2 F10 92.450 S1 S2 F11 92.450
S1 S2 F12 180.000 S2 S1 F3 92.450
S2 S1 F4 92.450 S2 S1 F5 92.450
S2 S1 F6 92.450 S2 S1 F7 180.000
F3 S1 F4 89.895 F3 S1 F5 175.099
F3 S1 F6 89.895 F3 S1 F7 87.550
F4 S1 F5 89.895 F4 S1 F6 175.099
F4 S1 F7 87.550 F5 S1 F6 89.895
F5 S1 F7 87.550 F6 S1 F7 87.550
F8 S2 F9 89.895 F8 S2 F10 175.099
F8 S2 F11 89.895 F8 S2 F12 87.550
F9 S2 F10 89.895 F9 S2 F11 175.099
F9 S2 F12 87.550 F10 S2 F11 89.895
F10 S2 F12 87.550 F11 S2 F12 87.550
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability