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

using model chemistry: mPW1PW91/6-31G*

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 mPW1PW91/6-31G*
 hartrees
Energy at 0K-630.743065
Energy at 298.15K-630.742627
HF Energy-630.743065
Nuclear repulsion energy53.383023
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 mPW1PW91/6-31G*
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 629 596 17.09      

Unscaled Zero Point Vibrational Energy (zpe) 314.4 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 298.1 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 mPW1PW91/6-31G*
B
0.26464

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.077
P2 0.000 0.000 1.005

Atom - Atom Distances (Å)
  Si1 P2
Si12.0817
P22.0817

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.155      
2 P -0.155      


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 -1.011 1.011
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.600 0.000 0.000
y 0.000 -23.686 0.000
z 0.000 0.000 -29.472
Traceless
 xyz
x -1.021 0.000 0.000
y 0.000 4.850 0.000
z 0.000 0.000 -3.829
Polar
3z2-r2-7.658
x2-y2-3.914
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.414 0.000 0.000
y 0.000 9.314 0.000
z 0.000 0.000 12.073


<r2> (average value of r2) Å2
<r2> 48.194
(<r2>)1/2 6.942