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

using model chemistry: B2PLYP=FULL/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=FULL/3-21G
 hartrees
Energy at 0K-627.215013
Energy at 298.15K-627.214609
HF Energy-627.176481
Nuclear repulsion energy51.623370
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=FULL/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 691 658 92.25      

Unscaled Zero Point Vibrational Energy (zpe) 345.4 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 328.8 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=FULL/3-21G
B
0.24748

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/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
Si12.1527
P22.1527

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