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All results from a given calculation for PH (phosphorus monohydride)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
Energy calculated at PBEPBEultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-341.716038
Energy at 298.15K-341.716387
HF Energy-341.716038
Nuclear repulsion energy5.455435
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 PBEPBEultrafine/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2283 2269 71.73      

Unscaled Zero Point Vibrational Energy (zpe) 1141.5 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 1134.6 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 PBEPBEultrafine/aug-cc-pVDZ
B
8.15815

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.364
P2 0.000 0.000 0.091

Atom - Atom Distances (Å)
  H1 P2
H11.4550
P21.4550

picture of phosphorus monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.253      
2 P -0.253      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.432 0.432
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.473 0.000 0.000
y 0.000 -14.473 0.000
z 0.000 0.000 -14.068
Traceless
 xyz
x -0.203 0.000 0.000
y 0.000 -0.203 0.000
z 0.000 0.000 0.405
Polar
3z2-r20.811
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.996 0.000 0.000
y 0.000 3.996 0.000
z 0.000 0.000 4.555


<r2> (average value of r2) Å2
<r2> 10.940
(<r2>)1/2 3.308