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All results from a given calculation for SiC2 (Silicon dicarbide)

using model chemistry: PBEPBEultrafine/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-365.258652
Energy at 298.15K 
HF Energy-365.258652
Nuclear repulsion energy62.668837
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 PBEPBEultrafine/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 A1 1771 1741 13.91 24.71 0.07 0.13
2 A1 787 774 114.71 33.73 0.34 0.51
3 B2 239 235 74.87 11.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1398.1 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 1375.0 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 PBEPBEultrafine/6-31G*
ABC
1.70459 0.42889 0.34267

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.805
C2 0.000 0.642 -0.939
C3 0.000 -0.642 -0.939

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.85871.8587
C21.85871.2838
C31.85871.2838

picture of Silicon dicarbide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C2 Si1 C3 40.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.256      
2 C -0.128      
3 C -0.128      


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 1.828 1.828
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.514 0.000 0.000
y 0.000 -25.606 0.000
z 0.000 0.000 -25.007
Traceless
 xyz
x 2.792 0.000 0.000
y 0.000 -1.845 0.000
z 0.000 0.000 -0.947
Polar
3z2-r2-1.893
x2-y23.092
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.101 0.000 0.000
y 0.000 5.776 0.000
z 0.000 0.000 6.970


<r2> (average value of r2) Å2
<r2> 39.830
(<r2>)1/2 6.311