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

using model chemistry: SVWN/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 SVWN/cc-pVDZ
 hartrees
Energy at 0K-340.907719
Energy at 298.15K-340.908068
HF Energy-340.907719
Nuclear repulsion energy5.448996
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 SVWN/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 2281 2263 74.24      

Unscaled Zero Point Vibrational Energy (zpe) 1140.3 cm-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 1131.3 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 SVWN/cc-pVDZ
B
8.13890

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.366
P2 0.000 0.000 0.091

Atom - Atom Distances (Å)
  H1 P2
H11.4567
P21.4567

picture of phosphorus monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.040      
2 P -0.040      


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 -0.577 0.577
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.079 0.000 0.000
y 0.000 -14.079 0.000
z 0.000 0.000 -13.725
Traceless
 xyz
x -0.177 0.000 0.000
y 0.000 -0.177 0.000
z 0.000 0.000 0.354
Polar
3z2-r20.709
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 1.970 0.000 0.000
y 0.000 1.970 0.000
z 0.000 0.000 3.570


<r2> (average value of r2) Å2
<r2> 10.709
(<r2>)1/2 3.273