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All results from a given calculation for PH3 (Phosphine)

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-342.661589
Energy at 298.15K-342.664590
HF Energy-342.460845
Nuclear repulsion energy17.633111
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 CCSD=FULL/6-31G(2df,p)
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 2472 2328 19.02      
2 A1 1054 993 20.87      
3 E 2479 2335 56.37      
3 E 2479 2335 56.37      
4 E 1176 1108 12.23      
4 E 1176 1108 12.23      

Unscaled Zero Point Vibrational Energy (zpe) 5418.7 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 5102.2 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 CCSD=FULL/6-31G(2df,p)
ABC
4.52215 4.52215 3.92685

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.126
H2 0.000 1.193 -0.629
H3 1.033 -0.596 -0.629
H4 -1.033 -0.596 -0.629

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41141.41141.4114
H21.41142.06612.0661
H31.41142.06612.0661
H41.41142.06612.0661

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 94.094 H2 P1 H4 94.094
H3 P1 H4 94.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability