return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: LSDA/cc-pCVTZ

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 LSDA/cc-pCVTZ
 hartrees
Energy at 0K-628.974500
Energy at 298.15K-628.974062
HF Energy-628.974500
Nuclear repulsion energy53.503662
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 LSDA/cc-pCVTZ
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 618 618 12.25      

Unscaled Zero Point Vibrational Energy (zpe) 309.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 309.0 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 LSDA/cc-pCVTZ
B
0.26584

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.074
P2 0.000 0.000 1.003

Atom - Atom Distances (Å)
  Si1 P2
Si12.0770
P22.0770

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.090      
2 P -0.090      


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 -0.781 0.781
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.999 0.000 0.000
y 0.000 -27.549 0.000
z 0.000 0.000 -28.110
Traceless
 xyz
x 3.831 0.000 0.000
y 0.000 -1.495 0.000
z 0.000 0.000 -2.336
Polar
3z2-r2-4.672
x2-y23.550
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 47.823
(<r2>)1/2 6.915