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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-1791.369592
Energy at 298.15K 
HF Energy-1789.080416
Nuclear repulsion energy1448.868059
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=FULL/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 935 888 0.00      
2 A1 685 651 0.00      
3 A1 611 580 0.00      
4 A1 248 235 0.00      
5 B1 109 103 0.00      
6 B2 851 809 628.12      
7 B2 667 634 1.90      
8 B2 543 516 234.14      
9 E1 972 924 631.94      
9 E1 972 924 631.94      
10 E1 535 508 23.22      
10 E1 535 508 23.22      
11 E1 395 376 2.37      
11 E1 395 376 2.37      
12 E1 180 171 0.49      
12 E1 180 171 0.49      
13 E2 645 613 0.00      
13 E2 645 613 0.00      
14 E2 470 447 0.00      
14 E2 470 447 0.00      
15 E2 328 311 0.00      
15 E2 328 311 0.00      
16 E3 905 860 0.00      
16 E3 905 860 0.00      
17 E3 545 518 0.00      
17 E3 545 518 0.00      
18 E3 397 378 0.00      
18 E3 397 378 0.00      
19 E3 246 234 0.00      
19 E3 246 234 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7941.7 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 7547.8 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=FULL/cc-pVDZ
ABC
0.04207 0.02182 0.02182

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.145
S2 0.000 0.000 -1.145
F3 0.000 1.624 1.148
F4 -1.624 0.000 1.148
F5 0.000 -1.624 1.148
F6 1.624 0.000 1.148
F7 0.000 0.000 2.752
F8 1.148 1.148 -1.148
F9 1.148 -1.148 -1.148
F10 -1.148 -1.148 -1.148
F11 -1.148 1.148 -1.148
F12 0.000 0.000 -2.752

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.29081.62371.62371.62371.62371.60692.81022.81022.81022.81023.8976
S22.29082.81022.81022.81022.81023.89761.62371.62371.62371.62371.6069
F31.62372.81022.29623.24742.29622.28242.61113.77823.77822.61114.2249
F41.62372.81022.29622.29623.24742.28243.77823.77822.61112.61114.2249
F51.62372.81023.24742.29622.29622.28243.77822.61112.61113.77824.2249
F61.62372.81022.29623.24742.29622.28242.61112.61113.77823.77824.2249
F71.60693.89762.28242.28242.28242.28244.22494.22494.22494.22495.5045
F82.81021.62372.61113.77823.77822.61114.22492.29623.24742.29622.2824
F92.81021.62373.77823.77822.61112.61114.22492.29622.29623.24742.2824
F102.81021.62373.77822.61112.61113.77824.22493.24742.29622.29622.2824
F112.81021.62372.61112.61113.77823.77824.22492.29623.24742.29622.2824
F123.89761.60694.22494.22494.22494.22495.50452.28242.28242.28242.2824

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 90.100 S1 S2 F9 90.100
S1 S2 F10 90.100 S1 S2 F11 90.100
S1 S2 F12 180.000 S2 S1 F3 90.100
S2 S1 F4 90.100 S2 S1 F5 90.100
S2 S1 F6 90.100 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.799
F3 S1 F6 90.000 F3 S1 F7 89.900
F4 S1 F5 90.000 F4 S1 F6 179.799
F4 S1 F7 89.900 F5 S1 F6 90.000
F5 S1 F7 89.900 F6 S1 F7 89.900
F8 S2 F9 90.000 F8 S2 F10 179.799
F8 S2 F11 90.000 F8 S2 F12 89.900
F9 S2 F10 90.000 F9 S2 F11 179.799
F9 S2 F12 89.900 F10 S2 F11 90.000
F10 S2 F12 89.900 F11 S2 F12 89.900
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability