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

using model chemistry: MP2/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-121.187763
Energy at 298.15K-121.189695
HF Energy-120.499930
Nuclear repulsion energy150.154115
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/CEP-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 1146 1107 212.86      
2 A1 519 501 72.54      
3 A1 466 450 1.09      
4 A1 336 325 15.49      
5 A1 77 74 1.23      
6 A2 333 321 0.00      
7 B1 621 600 158.85      
8 B1 336 324 7.77      
9 B1 179 173 0.14      
10 B2 689 666 177.65      
11 B2 393 380 19.23      
12 B2 339 327 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 2716.2 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2624.7 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 MP2/CEP-31G
ABC
0.10166 0.08401 0.07906

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.191
O2 0.000 0.000 1.749
F3 0.000 1.807 -0.119
F4 0.000 -1.807 -0.119
F5 1.532 0.000 -0.828
F6 -1.532 0.000 -0.828

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.55761.83321.83321.84001.8400
O21.55762.59872.59872.99762.9976
F31.83322.59873.61352.47262.4726
F41.83322.59873.61352.47262.4726
F51.84002.99762.47262.47263.0642
F61.84002.99762.47262.47263.0642

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 99.747 O2 S1 F4 99.747
O2 S1 F5 123.627 O2 S1 F6 123.627
F3 S1 F4 160.506 F3 S1 F5 84.620
F3 S1 F6 84.620 F4 S1 F5 84.620
F4 S1 F6 84.620 F5 S1 F6 112.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability