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

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G
 hartrees
Energy at 0K-360.979239
Energy at 298.15K 
HF Energy-360.979239
Nuclear repulsion energy63.053430
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/STO-3G
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 1625 65.39 10.59 0.16 0.27
2 A1 914 808 96.81 17.24 0.23 0.37
3 B2 245i 217i 113.21 4.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1254.8 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 1108.1 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 HSEh1PBE/STO-3G
ABC
1.67722 0.44023 0.34871

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.795
C2 0.000 0.647 -0.927
C3 0.000 -0.647 -0.927

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83931.8393
C21.83931.2943
C31.83931.2943

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 41.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.546      
2 C -0.273      
3 C -0.273      


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 2.365 2.365
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.713 0.000 0.000
y 0.000 -22.552 0.000
z 0.000 0.000 -21.892
Traceless
 xyz
x 3.509 0.000 0.000
y 0.000 -2.249 0.000
z 0.000 0.000 -1.259
Polar
3z2-r2-2.519
x2-y23.839
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.769 0.000 0.000
y 0.000 3.046 0.000
z 0.000 0.000 3.551


<r2> (average value of r2) Å2
<r2> 37.328
(<r2>)1/2 6.110