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

using model chemistry: TPSSh/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 TPSSh/cc-pV(T+d)Z
 hartrees
Energy at 0K-630.810334
Energy at 298.15K-630.809898
HF Energy-630.810334
Nuclear repulsion energy53.489687
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 TPSSh/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 624 624 15.42      

Unscaled Zero Point Vibrational Energy (zpe) 311.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 311.9 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 TPSSh/cc-pV(T+d)Z
B
0.26570

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.075
P2 0.000 0.000 1.003

Atom - Atom Distances (Å)
  Si1 P2
Si12.0775
P22.0775

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.147      
2 P -0.147      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.860 0.860
CHELPG        
AIM        
ESP        


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 5.802 0.000 0.000
y 0.000 10.340 0.000
z 0.000 0.000 11.995


<r2> (average value of r2) Å2
<r2> 47.872
(<r2>)1/2 6.919