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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-1792.942702
Energy at 298.15K-1792.931509
HF Energy-1788.971664
Nuclear repulsion energy1497.192451
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 CBS-Q
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 1051 1051 0.00 2.50 0.07 0.12
2 A1 783 783 0.00 23.44 0.00 0.01
3 A1 692 692 0.00 4.23 0.54 0.71
4 A1 300 300 0.00 6.68 0.24 0.39
5 B1 131 131 0.00 0.00 0.00 0.00
6 B2 933 933 743.12 0.00 0.00 0.00
7 B2 761 761 17.70 0.00 0.00 0.00
8 B2 603 603 307.37 0.00 0.00 0.00
9 E1 1083 1083 787.74 0.00 0.00 0.00
9 E1 1083 1083 787.74 0.00 0.00 0.00
10 E1 604 604 40.95 0.00 0.00 0.00
10 E1 604 604 40.95 0.00 0.00 0.00
11 E1 450 450 5.47 0.00 0.00 0.00
11 E1 450 450 5.47 0.00 0.00 0.00
12 E1 208 208 0.86 0.00 0.00 0.00
12 E1 208 208 0.86 0.00 0.00 0.00
13 E2 717 717 0.00 3.96 0.75 0.86
13 E2 717 717 0.00 3.96 0.75 0.86
14 E2 535 535 0.00 1.15 0.75 0.86
14 E2 535 535 0.00 1.15 0.75 0.86
15 E2 377 377 0.00 0.03 0.75 0.86
15 E2 377 377 0.00 0.03 0.75 0.86
16 E3 1004 1004 0.00 1.79 0.75 0.86
16 E3 1004 1004 0.00 1.79 0.75 0.86
17 E3 615 615 0.00 0.18 0.75 0.86
17 E3 615 615 0.00 0.18 0.75 0.86
18 E3 456 456 0.00 2.60 0.75 0.86
18 E3 456 456 0.00 2.60 0.75 0.86
19 E3 291 291 0.00 0.53 0.75 0.86
19 E3 291 291 0.00 0.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8965.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8965.3 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 CBS-Q
ABC
0.04279 0.02214 0.02214

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.104
S2 0.000 0.000 -1.104
F3 0.000 1.570 1.117
F4 -1.570 0.000 1.117
F5 0.000 -1.570 1.117
F6 1.570 0.000 1.117
F7 0.000 0.000 2.665
F8 1.110 1.110 -1.117
F9 1.110 -1.110 -1.117
F10 -1.110 -1.110 -1.117
F11 -1.110 1.110 -1.117
F12 0.000 0.000 -2.665

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.20811.56991.56991.56991.56991.56042.71962.71962.71962.71963.7686
S22.20812.71962.71962.71962.71963.76861.56991.56991.56991.56991.5604
F31.56992.71962.22013.13982.22012.20462.53613.66103.66102.53614.0942
F41.56992.71962.22012.22013.13982.20463.66103.66102.53612.53614.0942
F51.56992.71963.13982.22012.22012.20463.66102.53612.53613.66104.0942
F61.56992.71962.22013.13982.22012.20462.53612.53613.66103.66104.0942
F71.56043.76862.20462.20462.20462.20464.09424.09424.09424.09425.3290
F82.71961.56992.53613.66103.66102.53614.09422.22013.13982.22012.2046
F92.71961.56993.66103.66102.53612.53614.09422.22012.22013.13982.2046
F102.71961.56993.66102.53612.53613.66104.09423.13982.22012.22012.2046
F112.71961.56992.53612.53613.66103.66104.09422.22013.13982.22012.2046
F123.76861.56044.09424.09424.09424.09425.32902.20462.20462.20462.2046

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 90.462 S1 S2 F9 90.462
S1 S2 F10 90.462 S1 S2 F11 90.462
S1 S2 F12 180.000 S2 S1 F3 90.462
S2 S1 F4 90.462 S2 S1 F5 90.462
S2 S1 F6 90.462 S2 S1 F7 180.000
F3 S1 F4 89.996 F3 S1 F5 179.077
F3 S1 F6 89.996 F3 S1 F7 89.538
F4 S1 F5 89.996 F4 S1 F6 179.077
F4 S1 F7 89.538 F5 S1 F6 89.996
F5 S1 F7 89.538 F6 S1 F7 89.538
F8 S2 F9 89.996 F8 S2 F10 179.077
F8 S2 F11 89.996 F8 S2 F12 89.538
F9 S2 F10 89.996 F9 S2 F11 179.077
F9 S2 F12 89.538 F10 S2 F11 89.996
F10 S2 F12 89.538 F11 S2 F12 89.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability