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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-957.536840
Energy at 298.15K-957.539426
HF Energy-956.249065
Nuclear repulsion energy407.914602
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 649 617 84.79      
2 A1 487 463 0.24      
3 A1 440 418 43.59      
4 B1 344 327 0.00      
5 B2 456 434 0.00      
6 B2 253 241 0.00      
7 E 753 715 358.90      
7 E 753 715 358.90      
8 E 449 426 0.03      
8 E 449 426 0.03      
9 E 278 264 0.07      
9 E 278 264 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 2793.7 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2654.9 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
0.11113 0.11113 0.07564

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 0.298
F2 0.000 0.000 -1.336
F3 0.000 1.674 0.193
F4 -1.674 0.000 0.193
F5 0.000 -1.674 0.193
F6 1.674 0.000 0.193

Atom - Atom Distances (Å)
  Cl1 F2 F3 F4 F5 F6
Cl11.63461.67721.67721.67721.6772
F21.63462.26742.26742.26742.2674
F31.67722.26742.36733.34782.3673
F41.67722.26742.36732.36733.3478
F51.67722.26743.34782.36732.3673
F61.67722.26742.36733.34782.3673

picture of chlorinepentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Cl1 F3 86.405 F2 Cl1 F4 86.405
F2 Cl1 F5 86.405 F2 Cl1 F6 86.405
F3 Cl1 F4 89.775 F3 Cl1 F5 172.809
F3 Cl1 F6 89.775 F4 Cl1 F5 89.775
F4 Cl1 F6 172.809 F5 Cl1 F6 89.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability