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

using model chemistry: B2PLYP/3-21G

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 B2PLYP/3-21G
 hartrees
Energy at 0K-627.211344
Energy at 298.15K-627.210940
HF Energy-627.176481
Nuclear repulsion energy51.623776
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 B2PLYP/3-21G
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 690 690 91.71      

Unscaled Zero Point Vibrational Energy (zpe) 345.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 345.1 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 B2PLYP/3-21G
B
0.24749

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.113
P2 0.000 0.000 1.039

Atom - Atom Distances (Å)
  Si1 P2
Si12.1526
P22.1526

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.247      
2 P -0.247      


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 -1.304 1.304
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.434 0.000 0.000
y 0.000 -28.386 0.000
z 0.000 0.000 -31.623
Traceless
 xyz
x 5.571 0.000 0.000
y 0.000 -0.358 0.000
z 0.000 0.000 -5.213
Polar
3z2-r2-10.426
x2-y23.952
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 16.215 0.000 0.000
y 0.000 3.398 0.000
z 0.000 0.000 11.330


<r2> (average value of r2) Å2
<r2> 51.136
(<r2>)1/2 7.151