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: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-796.288358
Energy at 298.15K 
HF Energy-795.186962
Nuclear repulsion energy300.886367
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 CCD/6-31G(2df,p)
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 930 880 104.43      
2 A1 600 568 3.53      
3 A1 554 525 21.07      
4 A1 232 220 0.53      
5 A2 484 458 0.00      
6 B1 915 867 148.85      
7 B1 375 355 9.30      
8 B2 818 775 552.75      
9 B2 555 526 2.51      

Unscaled Zero Point Vibrational Energy (zpe) 2731.3 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2587.1 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 CCD/6-31G(2df,p)
ABC
0.22354 0.13897 0.10830

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.381
F2 0.000 1.629 0.256
F3 0.000 -1.629 0.256
F4 1.202 0.000 -0.594
F5 -1.202 0.000 -0.594

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.63331.63331.54751.5475
F21.63333.25722.19532.1953
F31.63333.25722.19532.1953
F41.54752.19532.19532.4037
F51.54752.19532.19532.4037

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 171.237 F2 S1 F4 87.242
F2 S1 F5 87.242 F3 S1 F4 87.242
F3 S1 F5 87.242 F4 S1 F5 101.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability