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All results from a given calculation for PH3 (Phosphine)

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-342.674883
Energy at 298.15K-342.677882
HF Energy-342.487555
Nuclear repulsion energy17.622151
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-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 2463 2290 29.27      
2 A1 1041 968 21.04      
3 E 2469 2295 67.38      
3 E 2469 2295 67.38      
4 E 1169 1087 13.33      
4 E 1169 1087 13.33      

Unscaled Zero Point Vibrational Energy (zpe) 5389.7 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 5011.4 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-pVTZ
ABC
4.52088 4.52088 3.91500

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.126
H2 0.000 1.193 -0.630
H3 1.033 -0.597 -0.630
H4 -1.033 -0.597 -0.630

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41291.41291.4129
H21.41292.06702.0670
H31.41292.06702.0670
H41.41292.06702.0670

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 94.021 H2 P1 H4 94.021
H3 P1 H4 94.021
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability