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

using model chemistry: MP3=FULL/aug-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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-871.241574
Energy at 298.15K-871.245126
HF Energy-870.033224
Nuclear repulsion energy405.952973
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=FULL/aug-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 1351 1351 233.82      
2 A1 790 790 51.65      
3 A1 622 622 1.42      
4 A1 537 537 31.48      
5 A1 190 190 0.07      
6 A2 514 514 0.00      
7 B1 929 929 230.19      
8 B1 527 527 25.38      
9 B1 245 245 0.33      
10 B2 885 885 460.71      
11 B2 601 601 41.87      
12 B2 522 522 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 3856.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3856.4 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 MP3=FULL/aug-cc-pVDZ
ABC
0.13242 0.10342 0.10328

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.144
O2 0.000 0.000 1.587
F3 0.000 1.618 -0.065
F4 0.000 -1.618 -0.065
F5 1.295 0.000 -0.769
F6 -1.295 0.000 -0.769

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.44221.63141.63141.58511.5851
O21.44222.31192.31192.68842.6884
F31.63142.31193.23582.18902.1890
F41.63142.31193.23582.18902.1890
F51.58512.68842.18902.18902.5908
F61.58512.68842.18902.18902.5908

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 97.365 O2 S1 F4 97.365
O2 S1 F5 125.190 O2 S1 F6 125.190
F3 S1 F4 165.269 F3 S1 F5 85.763
F3 S1 F6 85.763 F4 S1 F5 85.763
F4 S1 F6 85.763 F5 S1 F6 109.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability