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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pV(T+d)Z
 hartrees
Energy at 0K-629.879552
Energy at 298.15K-629.879126
HF Energy-629.629924
Nuclear repulsion energy53.314456
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 QCISD(T)/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 641 641        

Unscaled Zero Point Vibrational Energy (zpe) 320.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 320.6 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 QCISD(T)/cc-pV(T+d)Z
B
0.26399

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.078
P2 0.000 0.000 1.006

Atom - Atom Distances (Å)
  Si1 P2
Si12.0842
P22.0842

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