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All results from a given calculation for ClF5 (chlorinepentafluoride)

using model chemistry: MP2=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-956.707938
Energy at 298.15K-956.708391
Nuclear repulsion energy364.628747
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/6-31G
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 514 489 25.12      
2 A1 286 272 13.27      
3 A1 129 122 20.83      
4 B1 174 165 0.00      
5 B2 245 232 0.00      
6 B2 120 114 0.00      
7 E 639 607 16.89      
7 E 639 607 16.89      
8 E 272 258 0.28      
8 E 272 258 0.28      
9 E 169 160 7.34      
9 E 169 160 7.34      

Unscaled Zero Point Vibrational Energy (zpe) 1812.8 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1722.4 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/6-31G
ABC
0.08941 0.08941 0.05942

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.363
F2 0.000 0.000 -1.440
F3 0.000 1.932 0.188
F4 -1.932 0.000 0.188
F5 0.000 -1.932 0.188
F6 1.932 0.000 0.188

Atom - Atom Distances (Å)
  Cl1 F2 F3 F4 F5 F6
Cl11.80271.94011.94011.94011.9401
F21.80272.52672.52672.52672.5267
F31.94012.52672.73253.86442.7325
F41.94012.52672.73252.73253.8644
F51.94012.52673.86442.73252.7325
F61.94012.52672.73253.86442.7325

picture of chlorinepentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Cl1 F3 84.837 F2 Cl1 F4 84.837
F2 Cl1 F5 84.837 F2 Cl1 F6 84.837
F3 Cl1 F4 89.536 F3 Cl1 F5 169.675
F3 Cl1 F6 89.536 F4 Cl1 F5 89.536
F4 Cl1 F6 169.675 F5 Cl1 F6 89.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability