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All results from a given calculation for PH3 (Phosphine)

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-342.588608
Energy at 298.15K-342.591600
HF Energy-342.447383
Nuclear repulsion energy17.498721
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 MP4=FULL/6-31G*
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 2440 2346        
2 A1 1057 1017        
3 E 2455 2361        
3 E 2455 2361        
4 E 1147 1103        
4 E 1147 1103        

Unscaled Zero Point Vibrational Energy (zpe) 5350.7 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 5145.2 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 MP4=FULL/6-31G*
ABC
4.46583 4.46583 3.84774

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.126
H2 0.000 1.204 -0.632
H3 1.042 -0.602 -0.632
H4 -1.042 -0.602 -0.632

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.42271.42271.4227
H21.42272.08502.0850
H31.42272.08502.0850
H41.42272.08502.0850

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 94.233 H2 P1 H4 94.233
H3 P1 H4 94.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability