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All results from a given calculation for PCl3 (Phosphorus trichloride)

using model chemistry: PBEPBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at PBEPBE/6-31+G**
 hartrees
Energy at 0K-1721.232224
Energy at 298.15K-1721.233053
Nuclear repulsion energy334.405776
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 PBEPBE/6-31+G**
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 478 473 31.92      
2 A1 239 236 1.39      
3 E 461 456 167.83      
3 E 461 456 167.85      
4 E 168 166 0.21      
4 E 168 166 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 987.8 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 976.6 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 PBEPBE/6-31+G**
ABC
0.08208 0.08208 0.04573

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

Point Group is C3v

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