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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-343.551368
Energy at 298.15K 
HF Energy-343.466530
Nuclear repulsion energy23.117202
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=FULLultrafine/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 2496 2496 19.43      
2 A1 1801 1801 5.51      
3 A1 1013 1013 0.30      
4 A1 914 914 17.11      
5 A2 1204 1204 0.00      
6 B1 2510 2510 41.98      
7 B1 829 829 18.59      
8 B2 1418 1418 496.95      
9 B2 1126 1126 206.02      

Unscaled Zero Point Vibrational Energy (zpe) 6655.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6655.7 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=FULLultrafine/6-311G**
ABC
4.27031 2.69036 2.41270

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.082
H2 0.000 1.519 0.209
H3 0.000 -1.519 0.209
H4 1.076 0.000 -0.823
H5 -1.076 0.000 -0.823

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.52461.52461.40611.4061
H21.52463.03862.12882.1288
H31.52463.03862.12882.1288
H41.40612.12882.12882.1523
H51.40612.12882.12882.1523

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 170.433 H2 P1 H4 93.077
H2 P1 H5 93.077 H3 P1 H4 93.077
H3 P1 H5 93.077 H4 P1 H5 99.875
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability