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All results from a given calculation for SOF4 (Sulfur tetrafluoride oxide)

using model chemistry: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-871.057912
Energy at 298.15K-871.061499
HF Energy-869.968970
Nuclear repulsion energy405.847959
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 MP3/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 1388 1316 252.47      
2 A1 791 750 55.24      
3 A1 636 603 2.95      
4 A1 546 517 38.31      
5 A1 195 185 0.17      
6 A2 517 490 0.00      
7 B1 931 883 250.89      
8 B1 532 504 30.80      
9 B1 240 227 0.63      
10 B2 917 870 471.02      
11 B2 613 581 46.41      
12 B2 532 504 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 3918.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3714.7 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 MP3/cc-pVDZ
ABC
0.13236 0.10330 0.10324

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.146
O2 0.000 0.000 1.582
F3 0.000 1.619 -0.058
F4 0.000 -1.619 -0.058
F5 1.295 0.000 -0.775
F6 -1.295 0.000 -0.775

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43581.63151.63151.58921.5892
O21.43582.30462.30462.68922.6892
F31.63152.30463.23732.19332.1933
F41.63152.30463.23732.19332.1933
F51.58922.68922.19332.19332.5902
F61.58922.68922.19332.19332.5902

picture of Sulfur tetrafluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 97.205 O2 S1 F4 97.205
O2 S1 F5 125.419 O2 S1 F6 125.419
F3 S1 F4 165.590 F3 S1 F5 85.832
F3 S1 F6 85.832 F4 S1 F5 85.832
F4 S1 F6 85.832 F5 S1 F6 109.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability