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All results from a given calculation for PH3 (Phosphine)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-342.177422
Energy at 298.15K-342.180389
HF Energy-342.177422
Nuclear repulsion energy17.370373
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 LSDA/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 2333 2289 37.05      
2 A1 971 952 15.70      
3 E 2359 2315 71.45      
3 E 2359 2315 71.46      
4 E 1101 1080 9.24      
4 E 1101 1080 9.24      

Unscaled Zero Point Vibrational Energy (zpe) 5111.1 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 5015.5 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 LSDA/6-31G**
ABC
4.32062 4.32062 3.92424

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.133
H2 0.000 1.192 -0.665
H3 1.032 -0.596 -0.665
H4 -1.032 -0.596 -0.665

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.43441.43441.4344
H21.43442.06462.0646
H31.43442.06462.0646
H41.43442.06462.0646

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