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All results from a given calculation for PH3 (Phosphine)

using model chemistry: QCISD/TZVP

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/TZVP
 hartrees
Energy at 0K-342.640102
Energy at 298.15K-342.643103
HF Energy-342.475237
Nuclear repulsion energy17.550595
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/TZVP
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 2443 2333 47.86      
2 A1 1060 1013 28.55      
3 E 2447 2338 90.26      
3 E 2447 2338 90.26      
4 E 1168 1116 14.96      
4 E 1168 1116 14.96      

Unscaled Zero Point Vibrational Energy (zpe) 5366.4 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 5126.5 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 QCISD/TZVP
ABC
4.48158 4.48158 3.88753

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.127
H2 0.000 1.198 -0.634
H3 1.037 -0.599 -0.634
H4 -1.037 -0.599 -0.634

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41871.41871.4187
H21.41872.07432.0743
H31.41872.07432.0743
H41.41872.07432.0743

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.951 H2 P1 H4 93.951
H3 P1 H4 93.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability