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All results from a given calculation for GaF3 (Gallium trifluoride)

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-2220.250649
Energy at 298.15K-2220.251874
HF Energy-2219.679357
Nuclear repulsion energy297.523328
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 CCD/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' 687 644 0.00      
2 A2" 210 197 74.73      
3 E' 778 729 91.96      
3 E' 778 729 91.96      
4 E' 192 180 37.42      
4 E' 192 180 37.42      

Unscaled Zero Point Vibrational Energy (zpe) 1417.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 1329.3 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 CCD/6-31G**
ABC
0.19578 0.19578 0.09789

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

Point Group is D3h

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