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All results from a given calculation for SF4 (Sulfur tetrafluoride)

using model chemistry: MP3=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-796.389364
Energy at 298.15K 
HF Energy-795.317405
Nuclear repulsion energy296.196596
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/TZVP
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 907 847 127.82      
2 A1 575 537 2.85      
3 A1 534 498 32.77      
4 A1 228 213 1.17      
5 A2 472 441 0.00      
6 B1 888 829 181.70      
7 B1 362 338 16.72      
8 B2 765 714 705.58      
9 B2 541 505 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 2635.5 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2460.8 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/TZVP
ABC
0.21837 0.13355 0.10509

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.387
F2 0.000 1.660 0.264
F3 0.000 -1.660 0.264
F4 1.211 0.000 -0.608
F5 -1.211 0.000 -0.608

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.66471.66471.56751.5675
F21.66473.32032.23232.2323
F31.66473.32032.23232.2323
F41.56752.23232.23232.4212
F51.56752.23232.23232.4212

picture of Sulfur tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 171.528 F2 S1 F4 87.311
F2 S1 F5 87.311 F3 S1 F4 87.311
F3 S1 F5 87.311 F4 S1 F5 101.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability