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

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-629.975721
Energy at 298.15K-629.975404
HF Energy-629.625991
Nuclear repulsion energy55.528679
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 MP4=FULL/aug-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 960 931        

Unscaled Zero Point Vibrational Energy (zpe) 480.0 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 465.3 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 MP4=FULL/aug-cc-pVTZ
B
0.28638

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.035
P2 0.000 0.000 0.966

Atom - Atom Distances (Å)
  Si1 P2
Si12.0011
P22.0011

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