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: QCISD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at QCISD/TZVP
 hartrees
Energy at 0K-343.145329
Energy at 298.15K-343.149769
HF Energy-342.967870
Nuclear repulsion energy23.096679
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 QCISD/TZVP
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 2499 2387 25.23      
2 A1 1803 1722 10.76      
3 A1 1022 976 0.00      
4 A1 928 886 22.11      
5 A2 1221 1167 0.00      
6 B1 2512 2400 52.48      
7 B1 843 805 22.44      
8 B2 1412 1349 541.89      
9 B2 1140 1089 213.00      

Unscaled Zero Point Vibrational Energy (zpe) 6689.9 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 6390.9 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 QCISD/TZVP
ABC
4.25293 2.68745 2.41116

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

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 0.214
H3 0.000 -1.519 0.214
H4 1.078 0.000 -0.825
H5 -1.078 0.000 -0.825

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.52461.52461.40841.4084
H21.52463.03782.13252.1325
H31.52463.03782.13252.1325
H41.40842.13252.13252.1555
H51.40842.13252.13252.1555

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 170.066 H2 P1 H4 93.195
H2 P1 H5 93.195 H3 P1 H4 93.195
H3 P1 H5 93.195 H4 P1 H5 99.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability