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

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*
 hartrees
Energy at 0K-630.696029
Energy at 298.15K-630.695588
HF Energy-630.696029
Nuclear repulsion energy53.355013
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 B3PW91/6-311G*
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 618 595 18.20      

Unscaled Zero Point Vibrational Energy (zpe) 309.2 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 297.6 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 B3PW91/6-311G*
B
0.26436

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

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
Si12.0828
P22.0828

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.198      
2 P -0.198      


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 -1.099 1.099
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.918 0.000 0.000
y 0.000 -28.003 0.000
z 0.000 0.000 -29.845
Traceless
 xyz
x 5.006 0.000 0.000
y 0.000 -1.122 0.000
z 0.000 0.000 -3.884
Polar
3z2-r2-7.769
x2-y24.085
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.334 0.000 0.000
y 0.000 4.142 0.000
z 0.000 0.000 12.773


<r2> (average value of r2) Å2
<r2> 48.436
(<r2>)1/2 6.960