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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-407.998478
Energy at 298.15K 
HF Energy-407.399993
Nuclear repulsion energy161.971853
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/LANL2DZ
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 685 660 65.96      
2 A1 481 464 1.03      
3 A1 370 357 37.62      
4 A1 96 93 0.82      
5 A2 354 341 0.00      
6 B1 688 663 110.85      
7 B1 264 254 22.12      
8 B2 713 687 327.83      
9 B2 386 372 4.18      

Unscaled Zero Point Vibrational Energy (zpe) 2019.2 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1944.6 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/LANL2DZ
ABC
0.17584 0.11561 0.08479

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.444
F2 0.000 1.809 0.203
F3 0.000 -1.809 0.203
F4 1.400 0.000 -0.598
F5 -1.400 0.000 -0.598

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.82511.82511.74461.7446
F21.82513.61852.42372.4237
F31.82513.61852.42372.4237
F41.74462.42372.42372.7992
F51.74462.42372.42372.7992

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 164.869 F2 S1 F4 85.492
F2 S1 F5 85.492 F3 S1 F4 85.492
F3 S1 F5 85.492 F4 S1 F5 106.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability