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: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-1355.208993
Energy at 298.15K-1355.213186
HF Energy-1354.018820
Nuclear repulsion energy631.389820
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 MP3/6-31+G**
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 875 814 438.33      
2 A1 707 658 10.27      
3 A1 597 555 96.90      
4 A1 403 375 1.04      
5 B1 481 447 0.00      
6 B2 646 601 0.00      
7 B2 329 306 0.00      
8 E 950 884 381.49      
8 E 950 884 381.49      
9 E 558 520 20.20      
9 E 558 520 20.20      
10 E 426 397 1.09      
10 E 426 397 1.09      
11 E 260 242 0.00      
11 E 260 242 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4213.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3920.4 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 MP3/6-31+G**
ABC
0.08654 0.05897 0.05897

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.253
Cl2 0.000 0.000 1.816
F3 0.000 1.601 -0.282
F4 1.601 0.000 -0.282
F5 0.000 -1.601 -0.282
F6 -1.601 0.000 -0.282
F7 0.000 0.000 -1.851

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.06911.60131.60131.60131.60131.5976
Cl22.06912.63922.63922.63922.63923.6667
F31.60132.63922.26423.20212.26422.2414
F41.60132.63922.26422.26423.20212.2414
F51.60132.63923.20212.26422.26422.2414
F61.60132.63922.26423.20212.26422.2414
F71.59763.66672.24142.24142.24142.2414

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 91.036 Cl2 S1 F4 91.036
Cl2 S1 F5 91.036 Cl2 S1 F6 91.036
Cl2 S1 F7 180.000 F3 S1 F4 89.981
F3 S1 F5 177.927 F3 S1 F6 89.981
F3 S1 F7 88.964 F4 S1 F5 89.981
F4 S1 F6 177.927 F4 S1 F7 88.964
F5 S1 F6 89.981 F5 S1 F7 88.964
F6 S1 F7 88.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability