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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-1355.594493
Energy at 298.15K-1355.598633
HF Energy-1354.235424
Nuclear repulsion energy629.740625
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/TZVP
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 830 787 474.28      
2 A1 671 636 11.35      
3 A1 582 552 72.98      
4 A1 397 376 2.63      
5 B1 486 461 0.00      
6 B2 609 578 0.00      
7 B2 330 313 0.00      
8 E 906 858 399.56      
8 E 906 858 399.56      
9 E 559 530 16.46      
9 E 559 530 16.46      
10 E 427 405 1.43      
10 E 427 405 1.43      
11 E 260 246 0.03      
11 E 260 246 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 4104.6 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3890.7 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/TZVP
ABC
0.08623 0.05859 0.05859

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.257
Cl2 0.000 0.000 1.823
F3 0.000 1.604 -0.283
F4 1.604 0.000 -0.283
F5 0.000 -1.604 -0.283
F6 -1.604 0.000 -0.283
F7 0.000 0.000 -1.857

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.08031.60421.60421.60421.60421.6003
Cl22.08032.64722.64722.64722.64723.6806
F31.60422.64722.26833.20792.26832.2477
F41.60422.64722.26832.26833.20792.2477
F51.60422.64723.20792.26832.26832.2477
F61.60422.64722.26833.20792.26832.2477
F71.60033.68062.24772.24772.24772.2477

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 90.919 Cl2 S1 F4 90.919
Cl2 S1 F5 90.919 Cl2 S1 F6 90.919
Cl2 S1 F7 180.000 F3 S1 F4 89.985
F3 S1 F5 178.162 F3 S1 F6 89.985
F3 S1 F7 89.081 F4 S1 F5 89.985
F4 S1 F6 178.162 F4 S1 F7 89.081
F5 S1 F6 89.985 F5 S1 F7 89.081
F6 S1 F7 89.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability