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

using model chemistry: MP2=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 MP2=FULL/3-21G
 hartrees
Energy at 0K-1347.834654
Energy at 298.15K-1347.837704
HF Energy-1347.041454
Nuclear repulsion energy591.939970
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=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 893 852 262.38      
2 A1 648 619 1.58      
3 A1 483 461 149.36      
4 A1 287 274 1.22      
5 B1 372 355 0.00      
6 B2 649 619 0.00      
7 B2 233 222 0.00      
8 E 940 898 199.45      
8 E 940 898 199.45      
9 E 434 414 30.97      
9 E 434 414 30.97      
10 E 311 297 5.14      
10 E 311 297 5.14      
11 E 169 161 0.86      
11 E 169 161 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 3635.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3470.7 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=FULL/3-21G
ABC
0.07934 0.04982 0.04982

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.329
Cl2 0.000 0.000 2.045
F3 0.000 1.672 -0.325
F4 1.672 0.000 -0.325
F5 0.000 -1.672 -0.325
F6 -1.672 0.000 -0.325
F7 0.000 0.000 -1.978

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.37431.67211.67211.67211.67211.6491
Cl22.37432.90092.90092.90092.90094.0233
F31.67212.90092.36483.34432.36482.3512
F41.67212.90092.36482.36483.34432.3512
F51.67212.90093.34432.36482.36482.3512
F61.67212.90092.36483.34432.36482.3512
F71.64914.02332.35122.35122.35122.3512

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 89.870 Cl2 S1 F4 89.870
Cl2 S1 F5 89.870 Cl2 S1 F6 89.870
Cl2 S1 F7 180.000 F3 S1 F4 90.000
F3 S1 F5 179.740 F3 S1 F6 90.000
F3 S1 F7 90.130 F4 S1 F5 90.000
F4 S1 F6 179.740 F4 S1 F7 90.130
F5 S1 F6 90.000 F5 S1 F7 90.130
F6 S1 F7 90.130
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability