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

using model chemistry: wB97X-D/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-365.518844
Energy at 298.15K 
HF Energy-365.518844
Nuclear repulsion energy63.451937
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/daug-cc-pVTZ
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 1864 1864 26.88 38.65 0.04 0.07
2 A1 822 822 175.55 39.16 0.16 0.28
3 B2 147 147 98.81 11.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1416.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1416.1 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 wB97X-D/daug-cc-pVTZ
ABC
1.77356 0.43650 0.35029

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.798
C2 0.000 0.629 -0.931
C3 0.000 -0.629 -0.931

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.84001.8400
C21.84001.2586
C31.84001.2586

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 40.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.592      
2 C -0.296      
3 C -0.296      


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 2.486 2.486
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.888 0.000 0.000
y 0.000 -26.154 0.000
z 0.000 0.000 -25.454
Traceless
 xyz
x 2.916 0.000 0.000
y 0.000 -1.983 0.000
z 0.000 0.000 -0.933
Polar
3z2-r2-1.867
x2-y23.266
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.493 0.000 0.000
y 0.000 6.847 0.000
z 0.000 0.000 7.703


<r2> (average value of r2) Å2
<r2> 39.579
(<r2>)1/2 6.291