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

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-79.243259
Energy at 298.15K 
HF Energy-79.243259
Nuclear repulsion energy28.251942
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/LANL2DZ
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 1875 1687 82.70 58.25 0.17 0.29
2 A1 757 681 150.04 47.75 0.32 0.48
3 B2 515i 464i 76.17 7.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1058.6 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 952.6 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 HF/LANL2DZ
ABC
1.71568 0.40748 0.32928

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.826
C2 0.000 0.640 -0.964
C3 0.000 -0.640 -0.964

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.90051.9005
C21.90051.2797
C31.90051.2797

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 39.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.729      
2 C -0.364      
3 C -0.364      


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 3.191 3.191
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.189 0.000 0.000
y 0.000 -26.604 0.000
z 0.000 0.000 -26.820
Traceless
 xyz
x 4.523 0.000 0.000
y 0.000 -2.099 0.000
z 0.000 0.000 -2.424
Polar
3z2-r2-4.848
x2-y24.415
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.780 0.000 0.000
y 0.000 6.571 0.000
z 0.000 0.000 7.164


<r2> (average value of r2) Å2
<r2> 34.526
(<r2>)1/2 5.876