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All results from a given calculation for PH3 (Phosphine)

using model chemistry: CCD/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/cc-pCVTZ
 hartrees
Energy at 0K-342.687740
Energy at 298.15K-342.690739
HF Energy-342.490027
Nuclear repulsion energy17.622347
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 CCD/cc-pCVTZ
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 2444 2444 27.33      
2 A1 1035 1035 20.45      
3 E 2452 2452 62.61      
3 E 2452 2452 62.61      
4 E 1162 1162 12.78      
4 E 1162 1162 12.78      

Unscaled Zero Point Vibrational Energy (zpe) 5354.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5354.0 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 CCD/cc-pCVTZ
ABC
4.51411 4.51411 3.92612

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pCVTZ

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 -0.633
H3 1.032 -0.596 -0.633
H4 -1.032 -0.596 -0.633

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41301.41301.4130
H21.41302.06412.0641
H31.41302.06412.0641
H41.41302.06412.0641

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.841 H2 P1 H4 93.841
H3 P1 H4 93.841
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability