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: B2PLYP=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-343.554661
Energy at 298.15K-343.559084
HF Energy-343.477844
Nuclear repulsion energy23.177359
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/aug-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 2483 2382 11.39      
2 A1 1806 1732 1.89      
3 A1 1010 969 0.12      
4 A1 891 855 10.51      
5 A2 1197 1149 0.00      
6 B1 2498 2397 28.02      
7 B1 828 795 10.33      
8 B2 1454 1395 500.49      
9 B2 1114 1069 148.65      

Unscaled Zero Point Vibrational Energy (zpe) 6640.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6370.9 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/aug-cc-pVTZ
ABC
4.28627 2.70407 2.42937

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.082
H2 0.000 1.514 0.206
H3 0.000 -1.514 0.206
H4 1.073 0.000 -0.824
H5 -1.073 0.000 -0.824

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.51901.51901.40401.4040
H21.51903.02802.12192.1219
H31.51903.02802.12192.1219
H41.40402.12192.12192.1452
H51.40402.12192.12192.1452

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 170.666 H2 P1 H4 93.009
H2 P1 H5 93.009 H3 P1 H4 93.009
H3 P1 H5 93.009 H4 P1 H5 99.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability