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

using model chemistry: HF/aug-cc-pVTZ

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 HF/aug-cc-pVTZ
 hartrees
Energy at 0K-629.629307
Energy at 298.15K-629.628766
HF Energy-629.629307
Nuclear repulsion energy52.602784
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 HF/aug-cc-pVTZ
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 470 428 1.47      

Unscaled Zero Point Vibrational Energy (zpe) 234.9 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 213.9 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 HF/aug-cc-pVTZ
B
0.25696

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.093
P2 0.000 0.000 1.020

Atom - Atom Distances (Å)
  Si1 P2
Si12.1126
P22.1126

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.103      
2 P -0.103      


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 -0.862 0.862
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.727 0.000 0.000
y 0.000 -24.388 0.000
z 0.000 0.000 -29.909
Traceless
 xyz
x -1.578 0.000 0.000
y 0.000 4.930 0.000
z 0.000 0.000 -3.352
Polar
3z2-r2-6.703
x2-y2-4.339
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.922 0.000 0.000
y 0.000 3.610 0.000
z 0.000 0.000 13.298


<r2> (average value of r2) Å2
<r2> 49.603
(<r2>)1/2 7.043