return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for PH4 (Phosphoranyl radical)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-341.248692
Energy at 298.15K 
HF Energy-341.178504
Nuclear repulsion energy22.331141
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 MP2/3-21G
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 2337 2231 26.35      
2 A1 1517 1448 14.17      
3 A1 1067 1018 5.51      
4 A1 856 817 12.17      
5 A2 1165 1112 0.00      
6 B1 2346 2239 55.61      
7 B1 807 770 14.93      
8 B2 1149 1097 0.72      
9 B2 718i 686i 732.02      

Unscaled Zero Point Vibrational Energy (zpe) 5262.9 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 5023.4 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 MP2/3-21G
ABC
4.14676 2.43729 2.23018

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.087
H2 0.000 1.607 0.197
H3 0.000 -1.607 0.197
H4 1.081 0.000 -0.849
H5 -1.081 0.000 -0.849

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.61071.61071.42971.4297
H21.61073.21392.20102.2010
H31.61073.21392.20102.2010
H41.42972.20102.20102.1613
H51.42972.20102.20102.1613

picture of Phosphoranyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 172.172 H2 P1 H4 92.562
H2 P1 H5 92.562 H3 P1 H4 92.562
H3 P1 H5 92.562 H4 P1 H5 98.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability