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All results from a given calculation for PH3 (Phosphine)

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-342.642899
Energy at 298.15K-342.645898
HF Energy-342.460809
Nuclear repulsion energy17.602693
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 QCISD/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 2458 2329 19.42      
2 A1 1051 995 20.85      
3 E 2466 2336 57.43      
3 E 2466 2336 57.43      
4 E 1171 1110 12.24      
4 E 1171 1110 12.24      

Unscaled Zero Point Vibrational Energy (zpe) 5391.7 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5108.1 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 QCISD/6-31G(2df,p)
ABC
4.50677 4.50677 3.91297

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.195 -0.629
H3 1.035 -0.598 -0.629
H4 -1.035 -0.598 -0.629

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41391.41391.4139
H21.41392.07062.0706
H31.41392.07062.0706
H41.41392.07062.0706

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 94.146 H2 P1 H4 94.146
H3 P1 H4 94.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability