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All results from a given calculation for ClF5 (chlorinepentafluoride)

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-957.334602
Energy at 298.15K-957.337467
Nuclear repulsion energy410.056094
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 QCISD/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 706 677 80.80      
2 A1 541 519 2.24      
3 A1 479 459 37.38      
4 B1 356 342 0.00      
5 B2 523 502 0.00      
6 B2 265 254 0.00      
7 E 800 768 421.89      
7 E 800 768 421.89      
8 E 461 442 0.26      
8 E 461 442 0.26      
9 E 289 277 0.06      
9 E 289 277 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 2983.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2862.6 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 QCISD/cc-pVDZ
ABC
0.11213 0.11213 0.07674

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.319
F2 0.000 0.000 -1.344
F3 0.000 1.700 0.185
F4 -1.700 0.000 0.185
F5 0.000 -1.700 0.185
F6 1.700 0.000 0.185

Atom - Atom Distances (Å)
  Cl1 F2 F3 F4 F5 F6
Cl11.66331.70551.70551.70551.7055
F21.66332.28692.28692.28692.2869
F31.70552.28692.40453.40042.4045
F41.70552.28692.40452.40453.4004
F51.70552.28693.40042.40452.4045
F61.70552.28692.40453.40042.4045

picture of chlorinepentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Cl1 F3 85.496 F2 Cl1 F4 85.496
F2 Cl1 F5 85.496 F2 Cl1 F6 85.496
F3 Cl1 F4 89.647 F3 Cl1 F5 170.992
F3 Cl1 F6 89.647 F4 Cl1 F5 89.647
F4 Cl1 F6 170.992 F5 Cl1 F6 89.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability