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

using model chemistry: BLYP/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/Def2TZVPP
 hartrees
Energy at 0K-365.546443
Energy at 298.15K 
HF Energy-365.546443
Nuclear repulsion energy62.778344
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 BLYP/Def2TZVPP
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 1772 1772 19.84 30.47 0.08 0.15
2 A1 762 762 139.78 40.52 0.22 0.36
3 B2 158 158 88.18 12.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1346.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1346.4 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 BLYP/Def2TZVPP
ABC
1.74036 0.42678 0.34273

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.807
C2 0.000 0.635 -0.942
C3 0.000 -0.635 -0.942

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.86051.8605
C21.86051.2706
C31.86051.2706

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 39.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.234      
2 C -0.117      
3 C -0.117      


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 2.436 2.436
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.947 0.000 0.000
y 0.000 -26.403 0.000
z 0.000 0.000 -25.469
Traceless
 xyz
x 2.989 0.000 0.000
y 0.000 -2.195 0.000
z 0.000 0.000 -0.793
Polar
3z2-r2-1.587
x2-y23.456
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.930 0.000 0.000
y 0.000 6.677 0.000
z 0.000 0.000 7.876


<r2> (average value of r2) Å2
<r2> 40.178
(<r2>)1/2 6.339