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

using model chemistry: M06-2X/STO-3G

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 M06-2X/STO-3G
 hartrees
Energy at 0K-623.496557
Energy at 298.15K-623.496161
HF Energy-623.496557
Nuclear repulsion energy55.717170
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 M06-2X/STO-3G
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 787 787 9.57      

Unscaled Zero Point Vibrational Energy (zpe) 393.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 393.5 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 M06-2X/STO-3G
B
0.28829

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.032
P2 0.000 0.000 0.963

Atom - Atom Distances (Å)
  Si1 P2
Si11.9945
P21.9945

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.101      
2 P -0.101      


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 -0.611 0.611
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.915 0.000 0.000
y 0.000 -18.511 0.000
z 0.000 0.000 -25.062
Traceless
 xyz
x 0.872 0.000 0.000
y 0.000 4.477 0.000
z 0.000 0.000 -5.349
Polar
3z2-r2-10.698
x2-y2-2.404
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.439 0.000 0.000
y 0.000 4.308 0.000
z 0.000 0.000 4.845


<r2> (average value of r2) Å2
<r2> 42.232
(<r2>)1/2 6.499