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: B1B95/6-31G

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 B1B95/6-31G
 hartrees
Energy at 0K-630.756534
Energy at 298.15K-630.756068
HF Energy-630.756534
Nuclear repulsion energy51.495410
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 B1B95/6-31G
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 577 550 13.24      

Unscaled Zero Point Vibrational Energy (zpe) 288.5 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 275.1 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 B1B95/6-31G
B
0.24626

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.116
P2 0.000 0.000 1.042

Atom - Atom Distances (Å)
  Si1 P2
Si12.1580
P22.1580

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.193      
2 P -0.193      


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 -1.272 1.272
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.977 0.000 0.000
y 0.000 -23.882 0.000
z 0.000 0.000 -31.142
Traceless
 xyz
x -0.465 0.000 0.000
y 0.000 5.678 0.000
z 0.000 0.000 -5.213
Polar
3z2-r2-10.426
x2-y2-4.095
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.010 0.000 0.000
y 0.000 12.020 0.000
z 0.000 0.000 12.684


<r2> (average value of r2) Å2
<r2> 51.003
(<r2>)1/2 7.142