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

using model chemistry: mPW1PW91/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-630.780726
Energy at 298.15K-630.780293
HF Energy-630.780726
Nuclear repulsion energy53.230648
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/cc-pVDZ
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 631 604 15.52      

Unscaled Zero Point Vibrational Energy (zpe) 315.3 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 302.1 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/cc-pVDZ
B
0.26313

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.080
P2 0.000 0.000 1.008

Atom - Atom Distances (Å)
  Si1 P2
Si12.0877
P22.0877

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.123      
2 P -0.123      


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 -0.898 0.898
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.678 0.000 0.000
y 0.000 -27.482 0.000
z 0.000 0.000 -28.512
Traceless
 xyz
x 4.319 0.000 0.000
y 0.000 -1.387 0.000
z 0.000 0.000 -2.933
Polar
3z2-r2-5.865
x2-y23.804
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.413 0.000 0.000
y 0.000 4.521 0.000
z 0.000 0.000 11.454


<r2> (average value of r2) Å2
<r2> 48.147
(<r2>)1/2 6.939