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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-858.892612
Energy at 298.15K-858.894478
HF Energy-858.716450
Nuclear repulsion energy373.954979
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/STO-3G
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 775 689 94.36      
2 A1 633 563 6.54      
3 A1 612 544 0.00      
4 A1 334 297 17.68      
5 A1 71 63 0.00      
6 A2 380 338 0.00      
7 B1 849 755 88.86      
8 B1 383 340 21.91      
9 B1 249 221 4.66      
10 B2 848 754 88.55      
11 B2 382 340 21.88      
12 B2 248 220 4.65      

Unscaled Zero Point Vibrational Energy (zpe) 2882.2 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 2561.9 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/STO-3G
ABC
0.10222 0.10214 0.08211

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.116
O2 0.000 0.000 1.724
F3 0.000 1.643 -0.437
F4 0.000 -1.643 -0.437
F5 1.644 0.000 -0.433
F6 -1.644 0.000 -0.433

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.60881.73351.73351.73321.7332
O21.60882.71482.71482.71242.7124
F31.73352.71483.28632.32452.3245
F41.73352.71483.28632.32452.3245
F51.73322.71242.32452.32453.2883
F61.73322.71242.32452.32453.2883

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 108.578 O2 S1 F4 108.578
O2 S1 F5 108.448 O2 S1 F6 108.448
F3 S1 F4 142.844 F3 S1 F5 84.214
F3 S1 F6 84.214 F4 S1 F5 84.214
F4 S1 F6 84.214 F5 S1 F6 143.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability