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

using model chemistry: HSEh1PBE/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/aug-cc-pCVTZ
 hartrees
Energy at 0K-365.366004
Energy at 298.15K 
HF Energy-365.366004
Nuclear repulsion energy63.461193
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 HSEh1PBE/aug-cc-pCVTZ
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 1840 1840 25.83 38.27 0.04 0.08
2 A1 812 812 164.95 40.08 0.17 0.29
3 B2 193 193 98.00 12.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1422.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1422.3 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 HSEh1PBE/aug-cc-pCVTZ
ABC
1.76426 0.43781 0.35077

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.797
C2 0.000 0.631 -0.930
C3 0.000 -0.631 -0.930

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83811.8381
C21.83811.2619
C31.83811.2619

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 40.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.419      
2 C -0.209      
3 C -0.209      


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 2.415 2.415
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.926 0.000 0.000
y 0.000 -26.197 0.000
z 0.000 0.000 -25.401
Traceless
 xyz
x 2.873 0.000 0.000
y 0.000 -2.033 0.000
z 0.000 0.000 -0.839
Polar
3z2-r2-1.679
x2-y23.271
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.432 0.000 0.000
y 0.000 6.809 0.000
z 0.000 0.000 7.713


<r2> (average value of r2) Å2
<r2> 39.552
(<r2>)1/2 6.289