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All results from a given calculation for PH3 (Phosphine)

using model chemistry: QCISD(T)=FULL/6-31+G**

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)=FULL/6-31+G**
 hartrees
Energy at 0K-342.621610
Energy at 298.15K-342.624606
HF Energy-342.454872
Nuclear repulsion energy17.645905
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)=FULL/6-31+G**
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 2467 2467        
2 A1 1062 1062        
3 E 2484 2484        
3 E 2484 2484        
4 E 1154 1154        
4 E 1154 1154        

Unscaled Zero Point Vibrational Energy (zpe) 5401.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5401.6 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)=FULL/6-31+G**
ABC
4.54628 4.54628 3.90440

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.125
H2 0.000 1.195 -0.625
H3 1.035 -0.598 -0.625
H4 -1.035 -0.598 -0.625

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41081.41081.4108
H21.41082.06982.0698
H31.41082.06982.0698
H41.41082.06982.0698

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 94.368 H2 P1 H4 94.368
H3 P1 H4 94.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability