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All results from a given calculation for PH3 (Phosphine)

using model chemistry: PBEPBEultrafine/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at PBEPBEultrafine/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-342.988936
Energy at 298.15K-342.991946
HF Energy-342.988936
Nuclear repulsion energy17.419738
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-pV(T+d)Z
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 2326 2326 30.46      
2 A1 973 973 14.96      
3 E 2338 2338 46.78      
3 E 2338 2338 46.79      
4 E 1093 1093 8.93      
4 E 1093 1093 8.92      

Unscaled Zero Point Vibrational Energy (zpe) 5080.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5080.4 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-pV(T+d)Z
ABC
4.35861 4.35861 3.92336

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.132
H2 0.000 1.192 -0.658
H3 1.032 -0.596 -0.658
H4 -1.032 -0.596 -0.658

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.43011.43011.4301
H21.43012.06482.0648
H31.43012.06482.0648
H41.43012.06482.0648

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 92.421 H2 P1 H4 92.421
H3 P1 H4 92.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P -0.059      
2 H 0.020      
3 H 0.020      
4 H 0.020      


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 -0.583 0.583
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.885 0.000 0.000
y 0.000 -14.885 0.000
z 0.000 0.000 -16.965
Traceless
 xyz
x 1.040 0.000 0.000
y 0.000 1.040 0.000
z 0.000 0.000 -2.080
Polar
3z2-r2-4.160
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 4.631 0.000 0.000
y 0.000 4.630 0.000
z 0.000 0.000 4.924


<r2> (average value of r2) Å2
<r2> 15.554
(<r2>)1/2 3.944