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All results from a given calculation for SiP (Silicon monophosphide)

using model chemistry: BLYP/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at BLYP/6-31G*
 hartrees
Energy at 0K-630.731904
Energy at 298.15K-630.731433
HF Energy-630.731904
Nuclear repulsion energy52.342879
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 BLYP/6-31G*
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 573 568 10.84      

Unscaled Zero Point Vibrational Energy (zpe) 286.5 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 284.2 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 BLYP/6-31G*
B
0.25443

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.098
P2 0.000 0.000 1.025

Atom - Atom Distances (Å)
  Si1 P2
Si12.1231
P22.1231

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.120      
2 P -0.120      


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 -0.857 0.857
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.759 0.000 0.000
y 0.000 -27.651 0.000
z 0.000 0.000 -29.238
Traceless
 xyz
x 4.686 0.000 0.000
y 0.000 -1.153 0.000
z 0.000 0.000 -3.533
Polar
3z2-r2-7.066
x2-y23.893
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.259 0.000 0.000
y 0.000 4.410 0.000
z 0.000 0.000 12.314


<r2> (average value of r2) Å2
<r2> 49.430
(<r2>)1/2 7.031