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

using model chemistry: MP2/CEP-121G

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-121G
 hartrees
Energy at 0K-105.640794
Energy at 298.15K 
HF Energy-105.030164
Nuclear repulsion energy107.895038
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-121G
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 670 654 62.16      
2 A1 480 469 1.00      
3 A1 357 348 32.30      
4 A1 81 79 0.89      
5 A2 338 330 0.00      
6 B1 680 663 118.38      
7 B1 258 251 19.19      
8 B2 734 716 322.39      
9 B2 366 357 4.29      

Unscaled Zero Point Vibrational Energy (zpe) 1981.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1933.6 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-121G
ABC
0.17016 0.11478 0.08260

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.444
F2 0.000 1.821 0.195
F3 0.000 -1.821 0.195
F4 1.434 0.000 -0.589
F5 -1.434 0.000 -0.589

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.83761.83761.76751.7675
F21.83763.64122.44652.4465
F31.83763.64122.44652.4465
F41.76752.44652.44652.8680
F51.76752.44652.44652.8680

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 164.404 F2 S1 F4 85.451
F2 S1 F5 85.451 F3 S1 F4 85.451
F3 S1 F5 85.451 F4 S1 F5 108.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability