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

using model chemistry: wB97X-D/SDD

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/SDD
 hartrees
Energy at 0K-365.406004
Energy at 298.15K 
HF Energy-365.406004
Nuclear repulsion energy61.558249
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/SDD
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 1771 1771 31.69 44.28 0.12 0.21
2 A1 778 778 151.20 44.90 0.33 0.49
3 B2 241i 241i 88.20 11.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1153.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1153.8 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/SDD
ABC
1.68316 0.40919 0.32916

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.824
C2 0.000 0.646 -0.962
C3 0.000 -0.646 -0.962

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.89911.8991
C21.89911.2920
C31.89911.2920

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 39.774
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.617      
2 C -0.309      
3 C -0.309      


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 2.837 2.837
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.860 0.000 0.000
y 0.000 -26.993 0.000
z 0.000 0.000 -26.643
Traceless
 xyz
x 3.958 0.000 0.000
y 0.000 -2.241 0.000
z 0.000 0.000 -1.717
Polar
3z2-r2-3.434
x2-y24.132
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.004 0.000 0.000
y 0.000 6.452 0.000
z 0.000 0.000 7.502


<r2> (average value of r2) Å2
<r2> 41.541
(<r2>)1/2 6.445