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

using model chemistry: ROHF/6-311G**

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 ROHF/6-311G**
 hartrees
Energy at 0K-341.280754
Energy at 298.15K-341.281103
HF Energy-341.280754
Nuclear repulsion energy5.611410
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 ROHF/6-311G**
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 2513 2293 129.30      

Unscaled Zero Point Vibrational Energy (zpe) 1256.3 cm-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 1146.5 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 ROHF/6-311G**
B
8.63131

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.326
P2 0.000 0.000 0.088

Atom - Atom Distances (Å)
  H1 P2
H11.4146
P21.4146

picture of phosphorus monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H -0.054      
2 P 0.054      


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 -0.638 0.638
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.677 0.000 0.000
y 0.000 -14.677 0.000
z 0.000 0.000 -14.595
Traceless
 xyz
x -0.041 0.000 0.000
y 0.000 -0.041 0.000
z 0.000 0.000 0.082
Polar
3z2-r20.164
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 11.027
(<r2>)1/2 3.321