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All results from a given calculation for PH3 (Phosphine)

using model chemistry: CISD/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 CISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-342.677575
Energy at 298.15K-342.680576
HF Energy-342.490283
Nuclear repulsion energy17.657386
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 CISD/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 2465 2465 28.37      
2 A1 1045 1045 21.86      
3 E 2469 2469 65.77      
3 E 2469 2469 65.77      
4 E 1172 1172 13.70      
4 E 1172 1172 13.70      

Unscaled Zero Point Vibrational Energy (zpe) 5396.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5396.4 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 CISD/cc-pV(T+d)Z
ABC
4.53848 4.53848 3.93146

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.126
H2 0.000 1.191 -0.629
H3 1.031 -0.595 -0.629
H4 -1.031 -0.595 -0.629

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41011.41011.4101
H21.41012.06272.0627
H31.41012.06272.0627
H41.41012.06272.0627

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 94.008 H2 P1 H4 94.008
H3 P1 H4 94.008
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability