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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-871.725899
Energy at 298.15K-871.729484
HF Energy-870.231228
Nuclear repulsion energy411.400936
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/aug-cc-pVTZ
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 1387 1321 217.88      
2 A1 788 750 58.13      
3 A1 588 560 3.47      
4 A1 555 529 27.53      
5 A1 177 169 0.00      
6 A2 547 521 0.00      
7 B1 915 872 246.25      
8 B1 548 522 20.14      
9 B1 259 247 0.06      
10 B2 822 783 468.94      
11 B2 622 593 34.79      
12 B2 539 513 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 3872.8 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 3690.4 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/aug-cc-pVTZ
ABC
0.13613 0.10705 0.10502

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.137
O2 0.000 0.000 1.562
F3 0.000 1.598 -0.082
F4 0.000 -1.598 -0.082
F5 1.292 0.000 -0.735
F6 -1.292 0.000 -0.735

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42521.61331.61331.55881.5588
O21.42522.29302.29302.63562.6356
F31.61332.29303.19682.15662.1566
F41.61332.29303.19682.15662.1566
F51.55882.63562.15662.15662.5843
F61.55882.63562.15662.15662.5843

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 97.798 O2 S1 F4 97.798
O2 S1 F5 124.012 O2 S1 F6 124.012
F3 S1 F4 164.405 F3 S1 F5 85.648
F3 S1 F6 85.648 F4 S1 F5 85.648
F4 S1 F6 85.648 F5 S1 F6 111.976
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability