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/SDD

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/SDD
 hartrees
Energy at 0K-795.612885
Energy at 298.15K 
HF Energy-795.000412
Nuclear repulsion energy269.176605
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/SDD
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 676 652 67.94      
2 A1 462 446 0.91      
3 A1 368 355 34.74      
4 A1 95 92 1.18      
5 A2 348 336 0.00      
6 B1 678 655 115.02      
7 B1 259 250 22.27      
8 B2 689 665 340.00      
9 B2 381 367 3.14      

Unscaled Zero Point Vibrational Energy (zpe) 1977.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1909.1 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/SDD
ABC
0.17696 0.11545 0.08476

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.433
F2 0.000 1.812 0.212
F3 0.000 -1.812 0.212
F4 1.396 0.000 -0.596
F5 -1.396 0.000 -0.596

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.82581.82581.73441.7344
F21.82583.62492.42652.4265
F31.82583.62492.42652.4265
F41.73442.42652.42652.7923
F51.73442.42652.42652.7923

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 166.121 F2 S1 F4 85.889
F2 S1 F5 85.889 F3 S1 F4 85.889
F3 S1 F5 85.889 F4 S1 F5 107.216
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability