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All results from a given calculation for PH3 (Phosphine)

using model chemistry: QCISD(TQ)/6-311+G(3df,2p)

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(TQ)/6-311+G(3df,2p)
 hartrees
Energy at 0K-342.683077
Energy at 298.15K-342.686067
HF Energy-342.483862
Nuclear repulsion energy17.582496
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(TQ)/6-311+G(3df,2p)
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 2407 2407        
2 A1 1021 1021        
3 E 2414 2414        
3 E 2414 2414        
4 E 1145 1145        
4 E 1145 1145        

Unscaled Zero Point Vibrational Energy (zpe) 5272.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5272.8 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(TQ)/6-311+G(3df,2p)
ABC
4.48125 4.48125 3.92838

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.128
H2 0.000 1.191 -0.638
H3 1.032 -0.596 -0.638
H4 -1.032 -0.596 -0.638

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41631.41631.4163
H21.41632.06352.0635
H31.41632.06352.0635
H41.41632.06352.0635

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.513 H2 P1 H4 93.513
H3 P1 H4 93.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability