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 ClF5 (chlorinepentafluoride)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-957.586276
Energy at 298.15K 
Nuclear repulsion energy402.707193
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 MP4/6-311G**
Rotational Constants (cm-1) from geometry optimized at MP4/6-311G**
ABC
0.10830 0.10830 0.07363

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

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 -1.356
F3 0.000 1.736 0.188
F4 -1.736 0.000 0.188
F5 0.000 -1.736 0.188
F6 1.736 0.000 0.188

Atom - Atom Distances (Å)
  Cl1 F2 F3 F4 F5 F6
Cl11.67551.74081.74081.74081.7408
F21.67552.32282.32282.32282.3228
F31.74082.32282.45483.47152.4548
F41.74082.32282.45482.45483.4715
F51.74082.32283.47152.45482.4548
F61.74082.32282.45483.47152.4548

picture of chlorinepentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Cl1 F3 85.652 F2 Cl1 F4 85.652
F2 Cl1 F5 85.652 F2 Cl1 F6 85.652
F3 Cl1 F4 89.671 F3 Cl1 F5 171.305
F3 Cl1 F6 89.671 F4 Cl1 F5 89.671
F4 Cl1 F6 171.305 F5 Cl1 F6 89.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability