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

using model chemistry: wB97X-D/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/aug-cc-pVQZ
 hartrees
Energy at 0K-365.527560
Energy at 298.15K 
HF Energy-365.527560
Nuclear repulsion energy63.643405
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 wB97X-D/aug-cc-pVQZ
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 1867 1867 26.42 38.16 0.04 0.07
2 A1 825 825 175.39 38.46 0.16 0.28
3 B2 159 159 99.70 12.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1425.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1425.6 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 wB97X-D/aug-cc-pVQZ
ABC
1.77888 0.43979 0.35261

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.795
C2 0.000 0.628 -0.928
C3 0.000 -0.628 -0.928

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83361.8336
C21.83361.2568
C31.83361.2568

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 40.083
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.963      
2 C -0.481      
3 C -0.481      


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 2.450 2.450
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.842 0.000 0.000
y 0.000 -26.114 0.000
z 0.000 0.000 -25.448
Traceless
 xyz
x 2.939 0.000 0.000
y 0.000 -1.969 0.000
z 0.000 0.000 -0.970
Polar
3z2-r2-1.940
x2-y23.272
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.462 0.000 0.000
y 0.000 6.816 0.000
z 0.000 0.000 7.648


<r2> (average value of r2) Å2
<r2> 39.402
(<r2>)1/2 6.277