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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-796.231316
Energy at 298.15K 
HF Energy-795.246327
Nuclear repulsion energy294.073629
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 MP2/6-311G**
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 865 822 130.81      
2 A1 546 519 2.72      
3 A1 512 486 29.76      
4 A1 213 202 1.17      
5 A2 448 426 0.00      
6 B1 839 798 182.12      
7 B1 339 322 15.09      
8 B2 738 701 606.11      
9 B2 513 487 0.77      

Unscaled Zero Point Vibrational Energy (zpe) 2506.1 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2381.3 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 MP2/6-311G**
ABC
0.21462 0.13190 0.10320

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.382
F2 0.000 1.673 0.269
F3 0.000 -1.673 0.269
F4 1.225 0.000 -0.609
F5 -1.225 0.000 -0.609

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.67641.67641.57581.5758
F21.67643.34532.25162.2516
F31.67643.34532.25162.2516
F41.57582.25162.25162.4506
F51.57582.25162.25162.4506

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 172.277 F2 S1 F4 87.573
F2 S1 F5 87.573 F3 S1 F4 87.573
F3 S1 F5 87.573 F4 S1 F5 102.078
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability