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All results from a given calculation for ClF5 (chlorinepentafluoride)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-957.554258
Energy at 298.15K-957.556896
Nuclear repulsion energy406.325116
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/aug-cc-pVDZ
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 698 677 71.39      
2 A1 511 495 2.60      
3 A1 436 423 33.68      
4 B1 336 325 0.00      
5 B2 476 461 0.00      
6 B2 246 238 0.00      
7 E 755 732 401.28      
7 E 755 732 401.28      
8 E 445 432 0.57      
8 E 445 432 0.57      
9 E 275 266 0.04      
9 E 275 266 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 2825.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2738.8 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/aug-cc-pVDZ
ABC
0.11026 0.11026 0.07476

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.311
F2 0.000 0.000 -1.339
F3 0.000 1.723 0.188
F4 -1.723 0.000 0.188
F5 0.000 -1.723 0.188
F6 1.723 0.000 0.188

Atom - Atom Distances (Å)
  Cl1 F2 F3 F4 F5 F6
Cl11.65061.72701.72701.72701.7270
F21.65062.30212.30212.30212.3021
F31.72702.30212.43603.44512.4360
F41.72702.30212.43602.43603.4451
F51.72702.30213.44512.43602.4360
F61.72702.30212.43603.44512.4360

picture of chlorinepentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Cl1 F3 85.902 F2 Cl1 F4 85.902
F2 Cl1 F5 85.902 F2 Cl1 F6 85.902
F3 Cl1 F4 89.707 F3 Cl1 F5 171.804
F3 Cl1 F6 89.707 F4 Cl1 F5 89.707
F4 Cl1 F6 171.804 F5 Cl1 F6 89.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability