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

using model chemistry: MP3/cc-pVTZ

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 MP3/cc-pVTZ
 hartrees
Energy at 0K-629.857482
Energy at 298.15K-629.857180
HF Energy-629.623150
Nuclear repulsion energy52.494006
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 MP3/cc-pVTZ
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 1045 987 2335.95      

Unscaled Zero Point Vibrational Energy (zpe) 522.4 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 493.5 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 MP3/cc-pVTZ
B
0.25590

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.095
P2 0.000 0.000 1.022

Atom - Atom Distances (Å)
  Si1 P2
Si12.1170
P22.1170

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability