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

using model chemistry: wB97X-D/SDD

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 wB97X-D/SDD
 hartrees
Energy at 0K-630.664624
Energy at 298.15K 
HF Energy-630.664624
Nuclear repulsion energy54.730521
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 wB97X-D/SDD
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 663 663 1.77      

Unscaled Zero Point Vibrational Energy (zpe) 331.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 331.4 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 wB97X-D/SDD
B
0.27817

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.050
P2 0.000 0.000 0.980

Atom - Atom Distances (Å)
  Si1 P2
Si12.0304
P22.0304

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.206      
2 P -0.206      


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 -1.641 1.641
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.406 0.000 0.000
y 0.000 -27.406 0.000
z 0.000 0.000 -23.950
Traceless
 xyz
x -1.728 0.000 0.000
y 0.000 -1.728 0.000
z 0.000 0.000 3.456
Polar
3z2-r26.912
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 -38.127 0.000 0.000
y 0.000 -38.127 0.000
z 0.000 0.000 11.712


<r2> (average value of r2) Å2
<r2> 46.252
(<r2>)1/2 6.801