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All results from a given calculation for PH3 (Phosphine)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-342.648223
Energy at 298.15K-342.651209
HF Energy-342.471805
Nuclear repulsion energy17.364915
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(T)/aug-cc-pVDZ
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 2386 2333        
2 A1 1005 982        
3 E 2400 2346        
3 E 2400 2346        
4 E 1133 1108        
4 E 1133 1108        

Unscaled Zero Point Vibrational Energy (zpe) 5228.1 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 5112.0 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(T)/aug-cc-pVDZ
ABC
4.36869 4.36869 3.83602

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.129
H2 0.000 1.206 -0.647
H3 1.044 -0.603 -0.647
H4 -1.044 -0.603 -0.647

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.43411.43411.4341
H21.43412.08822.0882
H31.43412.08822.0882
H41.43412.08822.0882

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.445 H2 P1 H4 93.445
H3 P1 H4 93.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability