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All results from a given calculation for ClF5 (chlorinepentafluoride)

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
1 2 no D3H 1A1'

Conformer 1 (C4V)

Jump to S1C2
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-956.448503
Energy at 298.15K-956.452292
HF Energy-956.448503
Nuclear repulsion energy438.097763
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 HF/Def2TZVPP
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 913 828 121.89      
2 A1 664 602 2.60      
3 A1 621 563 51.80      
4 B1 466 422 0.00      
5 B2 616 558 0.00      
6 B2 355 321 0.00      
7 E 845 765 698.74      
7 E 845 765 698.74      
8 E 616 559 3.03      
8 E 616 559 3.03      
9 E 367 333 4.61      
9 E 367 333 4.61      

Unscaled Zero Point Vibrational Energy (zpe) 3645.2 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 3304.0 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 HF/Def2TZVPP
ABC
0.12825 0.12825 0.08728

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP An error occurred on the server when processing the URL. Please contact the system administrator.

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