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: QCISD/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 QCISD/6-31+G**
 hartrees
Energy at 0K-1355.235531
Energy at 298.15K-1355.239645
HF Energy-1354.016993
Nuclear repulsion energy629.547856
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 QCISD/6-31+G**
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 861 814 429.67      
2 A1 693 656 9.81      
3 A1 587 555 90.03      
4 A1 401 379 0.50      
5 B1 472 446 0.00      
6 B2 633 599 0.00      
7 B2 323 306 0.00      
8 E 934 883 381.27      
8 E 934 883 381.27      
9 E 548 519 19.22      
9 E 548 519 19.22      
10 E 420 397 1.11      
10 E 420 397 1.11      
11 E 257 243 0.00      
11 E 257 243 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4144.1 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 3917.8 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 QCISD/6-31+G**
ABC
0.08587 0.05871 0.05871

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.252
Cl2 0.000 0.000 1.817
F3 0.000 1.607 -0.282
F4 1.607 0.000 -0.282
F5 0.000 -1.607 -0.282
F6 -1.607 0.000 -0.282
F7 0.000 0.000 -1.856

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.06911.60761.60761.60761.60761.6036
Cl22.06912.64412.64412.64412.64413.6728
F31.60762.64412.27303.21452.27302.2491
F41.60762.64412.27302.27303.21452.2491
F51.60762.64413.21452.27302.27302.2491
F61.60762.64412.27303.21452.27302.2491
F71.60363.67282.24912.24912.24912.2491

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 91.083 Cl2 S1 F4 91.083
Cl2 S1 F5 91.083 Cl2 S1 F6 91.083
Cl2 S1 F7 180.000 F3 S1 F4 89.980
F3 S1 F5 177.834 F3 S1 F6 89.980
F3 S1 F7 88.917 F4 S1 F5 89.980
F4 S1 F6 177.834 F4 S1 F7 88.917
F5 S1 F6 89.980 F5 S1 F7 88.917
F6 S1 F7 88.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability