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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-365.548307
Energy at 298.15K 
HF Energy-365.548307
Nuclear repulsion energy62.440813
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/aug-cc-pVDZ
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 1824 1770 29.88 37.89 0.04 0.08
2 A1 771 748 153.93 45.77 0.16 0.28
3 B2 159i 154i 90.89 11.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1218.2 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 1182.2 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/aug-cc-pVDZ
ABC
1.72510 0.42179 0.33893

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.812
C2 0.000 0.638 -0.947
C3 0.000 -0.638 -0.947

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.87111.8711
C21.87111.2762
C31.87111.2762

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 39.879
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.486      
2 C -0.243      
3 C -0.243      


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 2.603 2.603
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.249 0.000 0.000
y 0.000 -26.573 0.000
z 0.000 0.000 -25.675
Traceless
 xyz
x 2.875 0.000 0.000
y 0.000 -2.111 0.000
z 0.000 0.000 -0.764
Polar
3z2-r2-1.528
x2-y23.324
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.472 0.000 0.000
y 0.000 6.929 0.000
z 0.000 0.000 8.018


<r2> (average value of r2) Å2
<r2> 40.595
(<r2>)1/2 6.371