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All results from a given calculation for ClF5 (chlorinepentafluoride)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-957.536841
Energy at 298.15K-957.539451
Nuclear repulsion energy408.028783
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 MP2/6-311G**
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 650 617 84.75      
2 A1 487 463 0.29      
3 A1 441 419 43.64      
4 B1 344 327 0.00      
5 B2 457 434 0.00      
6 B2 254 241 0.00      
7 E 753 715 359.18      
7 E 753 715 359.18      
8 E 449 427 0.03      
8 E 449 427 0.03      
9 E 278 264 0.07      
9 E 278 264 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 2796.7 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2657.5 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 MP2/6-311G**
ABC
0.11120 0.11120 0.07568

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.320
F2 0.000 0.000 -1.339
F3 0.000 1.712 0.184
F4 -1.712 0.000 0.184
F5 0.000 -1.712 0.184
F6 1.712 0.000 0.184

Atom - Atom Distances (Å)
  Cl1 F2 F3 F4 F5 F6
Cl11.65941.71751.71751.71751.7175
F21.65942.29142.29142.29142.2914
F31.71752.29142.42123.42412.4212
F41.71752.29142.42122.42123.4241
F51.71752.29143.42412.42122.4212
F61.71752.29142.42123.42412.4212

picture of chlorinepentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Cl1 F3 85.445 F2 Cl1 F4 85.445
F2 Cl1 F5 85.445 F2 Cl1 F6 85.445
F3 Cl1 F4 89.639 F3 Cl1 F5 170.890
F3 Cl1 F6 89.639 F4 Cl1 F5 89.639
F4 Cl1 F6 170.890 F5 Cl1 F6 89.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability