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All results from a given calculation for PH3 (Phosphine)

using model chemistry: QCISD/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-342.692098
Energy at 298.15K-342.695127
HF Energy-342.490543
Nuclear repulsion energy17.598538
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/aug-cc-pV(T+d)Z
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 2424 2424 30.79      
2 A1 1026 1026 22.43      
3 E 2429 2429 58.66      
3 E 2429 2429 58.66      
4 E 1155 1155 13.58      
4 E 1155 1155 13.58      

Unscaled Zero Point Vibrational Energy (zpe) 5309.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5309.1 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/aug-cc-pV(T+d)Z
ABC
4.49716 4.49716 3.92320

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.127
H2 0.000 1.192 -0.635
H3 1.032 -0.596 -0.635
H4 -1.032 -0.596 -0.635

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41491.41491.4149
H21.41492.06482.0648
H31.41492.06482.0648
H41.41492.06482.0648

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.715 H2 P1 H4 93.715
H3 P1 H4 93.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability