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

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-360.164771
Energy at 298.15K 
HF Energy-360.164771
Nuclear repulsion energy63.853806
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 HF/STO-3G
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 2032 1659 136.05 11.43 0.13 0.22
2 A1 960 784 133.50 15.66 0.29 0.45
3 B2 611i 499i 136.17 0.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1190.6 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 972.1 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 HF/STO-3G
ABC
1.75060 0.44762 0.35647

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.788
C2 0.000 0.633 -0.919
C3 0.000 -0.633 -0.919

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.82111.8211
C21.82111.2669
C31.82111.2669

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 40.708
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.653      
2 C -0.326      
3 C -0.326      


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 2.922 2.922
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.565 0.000 0.000
y 0.000 -22.821 0.000
z 0.000 0.000 -22.552
Traceless
 xyz
x 4.121 0.000 0.000
y 0.000 -2.263 0.000
z 0.000 0.000 -1.859
Polar
3z2-r2-3.717
x2-y24.256
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.785 0.000 0.000
y 0.000 3.054 0.000
z 0.000 0.000 3.396


<r2> (average value of r2) Å2
<r2> 36.964
(<r2>)1/2 6.080