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

using model chemistry: B2PLYP=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-343.473080
Energy at 298.15K-343.477518
HF Energy-343.433466
Nuclear repulsion energy23.090650
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 B2PLYP=FULL/6-31G*
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 2513 2383 30.44      
2 A1 1796 1704 10.37      
3 A1 1030 976 0.43      
4 A1 938 890 20.41      
5 A2 1236 1172 0.00      
6 B1 2530 2400 72.50      
7 B1 858 813 17.51      
8 B2 1402 1330 404.01      
9 B2 1142 1083 248.95      

Unscaled Zero Point Vibrational Energy (zpe) 6722.4 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 6375.5 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 B2PLYP=FULL/6-31G*
ABC
4.26890 2.68358 2.40605

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.084
H2 0.000 1.522 0.194
H3 0.000 -1.522 0.194
H4 1.077 0.000 -0.824
H5 -1.077 0.000 -0.824

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.52601.52601.40841.4084
H21.52603.04412.12422.1242
H31.52603.04412.12422.1242
H41.40842.12422.12422.1534
H51.40842.12422.12422.1534

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 171.727 H2 P1 H4 92.665
H2 P1 H5 92.665 H3 P1 H4 92.665
H3 P1 H5 92.665 H4 P1 H5 99.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability