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

using model chemistry: BLYP/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 BLYP/STO-3G
 hartrees
Energy at 0K-623.418182
Energy at 298.15K-623.417762
HF Energy-623.418182
Nuclear repulsion energy54.366697
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/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 729 674 5.16      

Unscaled Zero Point Vibrational Energy (zpe) 364.3 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 337.0 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/STO-3G
B
0.27448

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.057
P2 0.000 0.000 0.987

Atom - Atom Distances (Å)
  Si1 P2
Si12.0440
P22.0440

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.074      
2 P -0.074      


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 -0.386 0.386
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.973 0.000 0.000
y 0.000 -18.574 0.000
z 0.000 0.000 -24.687
Traceless
 xyz
x 0.658 0.000 0.000
y 0.000 4.256 0.000
z 0.000 0.000 -4.914
Polar
3z2-r2-9.828
x2-y2-2.399
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.466 0.000 0.000
y 0.000 8.012 0.000
z 0.000 0.000 4.879


<r2> (average value of r2) Å2
<r2> 43.628
(<r2>)1/2 6.605