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

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-365.445510
Energy at 298.15K 
HF Energy-365.445510
Nuclear repulsion energy62.460438
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 B97D3/6-31+G**
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 1772 1742 22.94 31.99 0.09 0.16
2 A1 756 743 141.95 50.06 0.19 0.32
3 B2 60 59 91.73 14.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1294.4 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 1272.1 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 B97D3/6-31+G**
ABC
1.70986 0.42402 0.33976

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.810
C2 0.000 0.641 -0.945
C3 0.000 -0.641 -0.945

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.86771.8677
C21.86771.2819
C31.86771.2819

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 40.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.464      
2 C -0.232      
3 C -0.232      


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 2.418 2.418
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.059 0.000 0.000
y 0.000 -26.592 0.000
z 0.000 0.000 -25.737
Traceless
 xyz
x 3.106 0.000 0.000
y 0.000 -2.194 0.000
z 0.000 0.000 -0.912
Polar
3z2-r2-1.824
x2-y23.533
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.980 0.000 0.000
y 0.000 7.116 0.000
z 0.000 0.000 8.083


<r2> (average value of r2) Å2
<r2> 40.511
(<r2>)1/2 6.365