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/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-796.575815
Energy at 298.15K 
HF Energy-795.376051
Nuclear repulsion energy301.654971
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/cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 944 899 124.65      
2 A1 598 570 5.36      
3 A1 563 536 25.25      
4 A1 241 229 0.65      
5 A2 492 469 0.00      
6 B1 919 875 181.20      
7 B1 380 362 11.67      
8 B2 794 756 654.37      
9 B2 567 539 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 2748.3 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 2616.9 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/cc-pV(T+d)Z
ABC
0.22523 0.13889 0.10897

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.376
F2 0.000 1.627 0.264
F3 0.000 -1.627 0.264
F4 1.193 0.000 -0.598
F5 -1.193 0.000 -0.598

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.63111.63111.54021.5402
F21.63113.25452.19432.1943
F31.63113.25452.19432.1943
F41.54022.19432.19432.3862
F51.54022.19432.19432.3862

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 172.140 F2 S1 F4 87.516
F2 S1 F5 87.516 F3 S1 F4 87.516
F3 S1 F5 87.516 F4 S1 F5 101.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability