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

using model chemistry: HF/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 HF/aug-cc-pVQZ
 hartrees
Energy at 0K-364.543288
Energy at 298.15K 
HF Energy-364.543288
Nuclear repulsion energy63.726305
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/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 1972 1791 50.62 53.13 0.03 0.06
2 A1 835 758 208.32 34.58 0.18 0.30
3 B2 294i 267i 85.33 8.37 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1256.3 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 1141.4 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/aug-cc-pVQZ
ABC
1.81098 0.43767 0.35248

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.797
C2 0.000 0.623 -0.930
C3 0.000 -0.623 -0.930

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83561.8356
C21.83561.2456
C31.83561.2456

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 39.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.950      
2 C -0.475      
3 C -0.475      


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 2.783 2.783
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.247 0.000 0.000
y 0.000 -26.529 0.000
z 0.000 0.000 -26.415
Traceless
 xyz
x 3.225 0.000 0.000
y 0.000 -1.698 0.000
z 0.000 0.000 -1.527
Polar
3z2-r2-3.054
x2-y23.282
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.430 0.000 0.000
y 0.000 6.647 0.000
z 0.000 0.000 7.310


<r2> (average value of r2) Å2
<r2> 39.783
(<r2>)1/2 6.307