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All results from a given calculation for ClF5 (chlorinepentafluoride)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-957.241804
Energy at 298.15K-957.244880
Nuclear repulsion energy416.178833
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/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 779 742 80.96      
2 A1 592 564 2.67      
3 A1 514 490 35.03      
4 B1 370 352 0.00      
5 B2 568 541 0.00      
6 B2 282 269 0.00      
7 E 843 803 426.40      
7 E 843 803 426.40      
8 E 488 465 0.39      
8 E 488 465 0.39      
9 E 299 285 0.02      
9 E 299 285 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 3182.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3030.9 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 QCISD/6-31G*
ABC
0.11567 0.11567 0.07901

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.322
F2 0.000 0.000 -1.319
F3 0.000 1.676 0.178
F4 -1.676 0.000 0.178
F5 0.000 -1.676 0.178
F6 1.676 0.000 0.178

Atom - Atom Distances (Å)
  Cl1 F2 F3 F4 F5 F6
Cl11.64061.68171.68171.68171.6817
F21.64062.24652.24652.24652.2465
F31.68172.24652.36963.35112.3696
F41.68172.24652.36962.36963.3511
F51.68172.24653.35112.36962.3696
F61.68172.24652.36963.35112.3696

picture of chlorinepentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Cl1 F3 85.082 F2 Cl1 F4 85.082
F2 Cl1 F5 85.082 F2 Cl1 F6 85.082
F3 Cl1 F4 89.579 F3 Cl1 F5 170.164
F3 Cl1 F6 89.579 F4 Cl1 F5 89.579
F4 Cl1 F6 170.164 F5 Cl1 F6 89.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability