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All results from a given calculation for ClF5 (chlorinepentafluoride)

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-952.237265
Energy at 298.15K-952.240214
Nuclear repulsion energy415.337162
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/3-21G*
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 735 707 84.20      
2 A1 561 539 0.18      
3 A1 502 482 37.90      
4 B1 353 339 0.00      
5 B2 549 528 0.00      
6 B2 277 266 0.00      
7 E 836 804 324.43      
7 E 836 804 324.43      
8 E 474 455 2.81      
8 E 474 455 2.81      
9 E 285 274 0.38      
9 E 285 274 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 3083.5 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2963.6 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/3-21G*
ABC
0.11526 0.11526 0.07890

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.332
F2 0.000 0.000 -1.323
F3 0.000 1.677 0.174
F4 -1.677 0.000 0.174
F5 0.000 -1.677 0.174
F6 1.677 0.000 0.174

Atom - Atom Distances (Å)
  Cl1 F2 F3 F4 F5 F6
Cl11.65531.68421.68421.68421.6842
F21.65532.24802.24802.24802.2480
F31.68422.24802.37133.35362.3713
F41.68422.24802.37132.37133.3536
F51.68422.24803.35362.37132.3713
F61.68422.24802.37133.35362.3713

picture of chlorinepentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Cl1 F3 84.620 F2 Cl1 F4 84.620
F2 Cl1 F5 84.620 F2 Cl1 F6 84.620
F3 Cl1 F4 89.496 F3 Cl1 F5 169.240
F3 Cl1 F6 89.496 F4 Cl1 F5 89.496
F4 Cl1 F6 169.240 F5 Cl1 F6 89.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability