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

using model chemistry: B3LYP/6-31+G**

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 B3LYP/6-31+G**
 hartrees
Energy at 0K-630.761573
Energy at 298.15K-630.761126
HF Energy-630.761573
Nuclear repulsion energy53.041136
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 B3LYP/6-31+G**
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 608 587 17.17      

Unscaled Zero Point Vibrational Energy (zpe) 304.2 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 293.3 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 B3LYP/6-31+G**
B
0.26126

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.084
P2 0.000 0.000 1.011

Atom - Atom Distances (Å)
  Si1 P2
Si12.0951
P22.0951

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.152      
2 P -0.152      


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 -1.083 1.083
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.054 0.000 0.000
y 0.000 -28.145 0.000
z 0.000 0.000 -29.986
Traceless
 xyz
x 5.012 0.000 0.000
y 0.000 -1.125 0.000
z 0.000 0.000 -3.887
Polar
3z2-r2-7.773
x2-y24.092
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.561 0.000 0.000
y 0.000 5.550 0.000
z 0.000 0.000 13.330


<r2> (average value of r2) Å2
<r2> 48.896
(<r2>)1/2 6.993