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: CCSD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-796.616392
Energy at 298.15K 
HF Energy-795.371388
Nuclear repulsion energy298.909325
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 CCSD/aug-cc-pVTZ
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 922 881 105.87      
2 A1 581 556 3.56      
3 A1 541 517 24.21      
4 A1 229 219 0.87      
5 A2 477 455 0.00      
6 B1 902 862 168.71      
7 B1 364 348 11.78      
8 B2 755 721 661.69      
9 B2 547 523 1.14      

Unscaled Zero Point Vibrational Energy (zpe) 2658.7 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 2541.2 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 CCSD/aug-cc-pVTZ
ABC
0.22245 0.13619 0.10676

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.382
F2 0.000 1.646 0.259
F3 0.000 -1.646 0.259
F4 1.203 0.000 -0.599
F5 -1.203 0.000 -0.599

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.65061.65061.55181.5518
F21.65063.29212.21162.2116
F31.65063.29212.21162.2116
F41.55182.21162.21162.4052
F51.55182.21162.21162.4052

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 171.457 F2 S1 F4 87.302
F2 S1 F5 87.302 F3 S1 F4 87.302
F3 S1 F5 87.302 F4 S1 F5 101.607
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability