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

using model chemistry: ROMP2/cc-pV(T+d)Z

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 ROMP2/cc-pV(T+d)Z
 hartrees
Energy at 0K-629.835605
Energy at 298.15K 
HF Energy-629.623327
Nuclear repulsion energy53.393393
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 ROMP2/cc-pV(T+d)Z
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 629 629        

Unscaled Zero Point Vibrational Energy (zpe) 314.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 314.6 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 ROMP2/cc-pV(T+d)Z
B
0.26478

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.076
P2 0.000 0.000 1.005

Atom - Atom Distances (Å)
  Si1 P2
Si12.0812
P22.0812

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.186      
2 P -0.186      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 48.376
(<r2>)1/2 6.955