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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-14.986316
Energy at 298.15K 
HF Energy-14.986316
Nuclear repulsion energy15.489295
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 B3LYP/CEP-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 1813 1751 24.86 30.69 0.12 0.21
2 A1 765 739 134.89 41.45 0.30 0.47
3 B2 205i 198i 76.89 11.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1186.3 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 1145.6 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 B3LYP/CEP-31G*
ABC
1.64693 0.41984 0.33456

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.814
C2 0.000 0.653 -0.949
C3 0.000 -0.653 -0.949

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.88011.8801
C21.88011.3061
C31.88011.3061

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 40.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.102      
2 C -0.051      
3 C -0.051      


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 2.507 2.507
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.666 0.000 0.000
y 0.000 -25.168 0.000
z 0.000 0.000 -24.641
Traceless
 xyz
x 3.239 0.000 0.000
y 0.000 -2.015 0.000
z 0.000 0.000 -1.224
Polar
3z2-r2-2.448
x2-y23.502
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.276 0.000 0.000
y 0.000 6.579 0.000
z 0.000 0.000 7.230


<r2> (average value of r2) Å2
<r2> 28.151
(<r2>)1/2 5.306