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All results from a given calculation for SF5Cl (sulfur chloropentafluoride)

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-1347.856739
Energy at 298.15K-1347.859610
HF Energy-1347.037603
Nuclear repulsion energy587.898070
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 MP4=FULL/3-21G
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 871 853        
2 A1 468 458        
3 A1 265 259        
4 B1 363 355        
5 B2 224 219        
6 E 911 892        
7 E 911 892        
8 E 631 618        
8 E 621 608        
9 E 423 414        
9 E 423 414        
10 E 301 295        
10 E 301 295        
11 E 159 156        
11 E 159 156        

Unscaled Zero Point Vibrational Energy (zpe) 3515.0 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3440.4 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 MP4=FULL/3-21G
ABC
0.07861 0.04891 0.04891

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.336
Cl2 0.000 0.000 2.073
F3 0.000 1.680 -0.332
F4 1.680 0.000 -0.332
F5 0.000 -1.680 -0.332
F6 -1.680 0.000 -0.332
F7 0.000 0.000 -1.991

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.40831.67991.67991.67991.67991.6550
Cl22.40832.93312.93312.93312.93314.0634
F31.67992.93312.37573.35972.37572.3609
F41.67992.93312.37572.37573.35972.3609
F51.67992.93313.35972.37572.37572.3609
F61.67992.93312.37573.35972.37572.3609
F71.65504.06342.36092.36092.36092.3609

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 89.867 Cl2 S1 F4 89.867
Cl2 S1 F5 89.867 Cl2 S1 F6 89.867
Cl2 S1 F7 180.000 F3 S1 F4 90.000
F3 S1 F5 179.734 F3 S1 F6 90.000
F3 S1 F7 90.133 F4 S1 F5 90.000
F4 S1 F6 179.734 F4 S1 F7 90.133
F5 S1 F6 90.000 F5 S1 F7 90.133
F6 S1 F7 90.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability