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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31+G**
 hartrees
Energy at 0K-365.528096
Energy at 298.15K 
HF Energy-365.528096
Nuclear repulsion energy62.838150
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 B3LYPultrafine/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 1838 1770 26.91 34.41 0.08 0.15
2 A1 784 755 158.57 47.70 0.20 0.33
3 B2 116i 112i 93.33 12.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1252.7 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 1206.0 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 B3LYPultrafine/6-31+G**
ABC
1.73958 0.42808 0.34354

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.806
C2 0.000 0.635 -0.940
C3 0.000 -0.635 -0.940

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.85801.8580
C21.85801.2709
C31.85801.2709

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 39.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.567      
2 C -0.284      
3 C -0.284      


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 2.560 2.560
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.087 0.000 0.000
y 0.000 -26.633 0.000
z 0.000 0.000 -25.896
Traceless
 xyz
x 3.177 0.000 0.000
y 0.000 -2.142 0.000
z 0.000 0.000 -1.035
Polar
3z2-r2-2.071
x2-y23.546
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.910 0.000 0.000
y 0.000 6.930 0.000
z 0.000 0.000 7.854


<r2> (average value of r2) Å2
<r2> 40.286
(<r2>)1/2 6.347