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=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-343.192515
Energy at 298.15K-343.196942
HF Energy-342.958124
Nuclear repulsion energy23.083986
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=FULL/6-311G*
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 2504 2371 20.51      
2 A1 1778 1684 8.52      
3 A1 1051 996 0.65      
4 A1 928 879 15.75      
5 A2 1237 1172 0.00      
6 B1 2519 2385 47.14      
7 B1 840 796 17.95      
8 B2 1299 1230 202.96      
9 B2 1078 1021 568.81      

Unscaled Zero Point Vibrational Energy (zpe) 6616.6 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6266.6 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=FULL/6-311G*
ABC
4.27545 2.67212 2.40427

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.081
H2 0.000 1.525 0.216
H3 0.000 -1.525 0.216
H4 1.074 0.000 -0.824
H5 -1.074 0.000 -0.824

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.53111.53111.40441.4044
H21.53113.05032.13542.1354
H31.53113.05032.13542.1354
H41.40442.13542.13542.1470
H51.40442.13542.13542.1470

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 169.926 H2 P1 H4 93.245
H2 P1 H5 93.245 H3 P1 H4 93.245
H3 P1 H5 93.245 H4 P1 H5 99.706
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability