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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at G2
 hartrees
Energy at 0K-1792.845366
Energy at 298.15K-1792.833979
HF Energy-1789.067838
Nuclear repulsion energy1501.146837
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 HF/6-31G*
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 1064 1002 0.00 2.24 0.09 0.16
2 A1 786 740 0.00 21.11 0.00 0.01
3 A1 697 657 0.00 4.04 0.45 0.62
4 A1 305 288 0.00 5.98 0.23 0.38
5 B1 135 127 0.00 0.00 0.00 0.00
6 B2 940 886 695.98 0.00 0.00 0.00
7 B2 760 716 11.18 0.00 0.00 0.00
8 B2 600 565 281.76 0.00 0.00 0.00
9 E1 1096 1033 746.06 0.00 0.00 0.00
9 E1 1096 1033 746.06 0.00 0.00 0.00
10 E1 605 570 31.30 0.00 0.00 0.00
10 E1 605 570 31.30 0.00 0.00 0.00
11 E1 452 425 4.29 0.00 0.00 0.00
11 E1 452 425 4.29 0.00 0.00 0.00
12 E1 211 199 0.56 0.00 0.00 0.00
12 E1 211 199 0.56 0.00 0.00 0.00
13 E2 723 682 0.00 3.19 0.75 0.86
13 E2 723 682 0.00 3.19 0.75 0.86
14 E2 537 506 0.00 0.80 0.75 0.86
14 E2 537 506 0.00 0.80 0.75 0.86
15 E2 380 358 0.00 0.02 0.75 0.86
15 E2 380 358 0.00 0.02 0.75 0.86
16 E3 1018 959 0.00 1.37 0.75 0.86
16 E3 1018 959 0.00 1.37 0.75 0.86
17 E3 617 582 0.00 0.07 0.75 0.86
17 E3 617 582 0.00 0.07 0.75 0.86
18 E3 458 431 0.00 1.90 0.75 0.86
18 E3 458 431 0.00 1.90 0.75 0.86
19 E3 293 276 0.00 0.45 0.75 0.86
19 E3 293 276 0.00 0.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9033.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8511.0 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/6-31G*
ABC
0.04292 0.02240 0.02240

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.126
S2 0.000 0.000 -1.126
F3 0.000 1.608 1.131
F4 -1.608 0.000 1.131
F5 0.000 -1.608 1.131
F6 1.608 0.000 1.131
F7 0.000 0.000 2.718
F8 1.137 1.137 -1.131
F9 1.137 -1.137 -1.131
F10 -1.137 -1.137 -1.131
F11 -1.137 1.137 -1.131
F12 0.000 0.000 -2.718

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.25181.60761.60761.60761.60761.59182.77092.77092.77092.77093.8436
S22.25182.77092.77092.77092.77093.84361.60761.60761.60761.60761.5918
F31.60762.77092.27353.21532.27352.25882.57493.73373.73372.57494.1709
F41.60762.77092.27352.27353.21532.25883.73373.73372.57492.57494.1709
F51.60762.77093.21532.27352.27352.25883.73372.57492.57493.73374.1709
F61.60762.77092.27353.21532.27352.25882.57492.57493.73373.73374.1709
F71.59183.84362.25882.25882.25882.25884.17094.17094.17094.17095.4354
F82.77091.60762.57493.73373.73372.57494.17092.27353.21532.27352.2588
F92.77091.60763.73373.73372.57492.57494.17092.27352.27353.21532.2588
F102.77091.60763.73372.57492.57493.73374.17093.21532.27352.27352.2588
F112.77091.60762.57492.57493.73373.73374.17092.27353.21532.27352.2588
F123.84361.59184.17094.17094.17094.17095.43542.25882.25882.25882.2588

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 90.546 S1 S2 F9 90.546
S1 S2 F10 90.546 S1 S2 F11 90.546
S1 S2 F12 180.000 S2 S1 F3 90.546
S2 S1 F4 90.546 S2 S1 F5 90.546
S2 S1 F6 90.546 S2 S1 F7 180.000
F3 S1 F4 89.995 F3 S1 F5 178.908
F3 S1 F6 89.995 F3 S1 F7 89.454
F4 S1 F5 89.995 F4 S1 F6 178.908
F4 S1 F7 89.454 F5 S1 F6 89.995
F5 S1 F7 89.454 F6 S1 F7 89.454
F8 S2 F9 89.995 F8 S2 F10 178.908
F8 S2 F11 89.995 F8 S2 F12 89.454
F9 S2 F10 89.995 F9 S2 F11 178.908
F9 S2 F12 89.454 F10 S2 F11 89.995
F10 S2 F12 89.454 F11 S2 F12 89.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability