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 SF5Cl (sulfur chloropentafluoride)

using model chemistry: MP2/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-144.070512
Energy at 298.15K-144.072702
HF Energy-143.354357
Nuclear repulsion energy208.360938
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/CEP-31G
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 662 639 234.58      
2 A1 505 488 0.02      
3 A1 404 391 53.94      
4 A1 279 270 0.16      
5 B1 308 298 0.00      
6 B2 491 475 0.00      
7 B2 214 207 0.00      
8 E 735 710 200.55      
8 E 735 710 200.55      
9 E 353 341 10.47      
9 E 353 341 10.47      
10 E 271 261 2.51      
10 E 271 261 2.51      
11 E 169 163 0.01      
11 E 169 163 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2958.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2858.4 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/CEP-31G
ABC
0.06775 0.04666 0.04666

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.273
Cl2 0.000 0.000 2.037
F3 0.000 1.809 -0.323
F4 1.809 0.000 -0.323
F5 0.000 -1.809 -0.323
F6 -1.809 0.000 -0.323
F7 0.000 0.000 -2.072

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.30941.81011.81011.81011.81011.7991
Cl22.30942.97342.97342.97342.97344.1085
F31.81012.97342.55893.61892.55892.5166
F41.81012.97342.55892.55893.61892.5166
F51.81012.97343.61892.55892.55892.5166
F61.81012.97342.55893.61892.55892.5166
F71.79914.10852.51662.51662.51662.5166

picture of sulfur chloropentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 S1 F3 91.584 Cl2 S1 F4 91.584
Cl2 S1 F5 91.584 Cl2 S1 F6 91.584
Cl2 S1 F7 180.000 F3 S1 F4 89.956
F3 S1 F5 176.833 F3 S1 F6 89.956
F3 S1 F7 88.416 F4 S1 F5 89.956
F4 S1 F6 176.833 F4 S1 F7 88.416
F5 S1 F6 89.956 F5 S1 F7 88.416
F6 S1 F7 88.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability