return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/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=FULL/6-311G*
 hartrees
Energy at 0K-796.427363
Energy at 298.15K 
HF Energy-795.246422
Nuclear repulsion energy294.159092
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=FULL/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 865 820 131.25      
2 A1 546 517 2.68      
3 A1 512 485 29.79      
4 A1 214 202 1.18      
5 A2 448 424 0.00      
6 B1 840 795 182.22      
7 B1 339 321 15.11      
8 B2 738 699 607.06      
9 B2 513 486 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 2507.6 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 2375.0 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=FULL/6-311G*
ABC
0.21478 0.13192 0.10329

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.672 0.270
F3 0.000 -1.672 0.270
F4 1.224 0.000 -0.609
F5 -1.224 0.000 -0.609

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.67601.67601.57531.5753
F21.67603.34452.25122.2512
F31.67603.34452.25122.2512
F41.57532.25122.25122.4486
F51.57532.25122.25122.4486

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 172.322 F2 S1 F4 87.585
F2 S1 F5 87.585 F3 S1 F4 87.585
F3 S1 F5 87.585 F4 S1 F5 102.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability