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All results from a given calculation for PH3 (Phosphine)

using model chemistry: QCISD(TQ)=FULL/cc-pVTZ

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(TQ)=FULL/cc-pVTZ
 hartrees
Energy at 0K-342.737448
Energy at 298.15K-342.740438
HF Energy-342.487360
Nuclear repulsion energy17.607844
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(TQ)=FULL/cc-pVTZ
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 2417 2417        
2 A1 1020 1020        
3 E 2428 2428        
3 E 2428 2428        
4 E 1145 1145        
4 E 1145 1145        

Unscaled Zero Point Vibrational Energy (zpe) 5290.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5290.9 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(TQ)=FULL/cc-pVTZ
ABC
4.48694 4.48694 3.95207

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.128
H2 0.000 1.188 -0.640
H3 1.029 -0.594 -0.640
H4 -1.029 -0.594 -0.640

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41441.41441.4144
H21.41442.05732.0573
H31.41442.05732.0573
H41.41442.05732.0573

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.317 H2 P1 H4 93.317
H3 P1 H4 93.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability