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

using model chemistry: HF/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-364.531115
Energy at 298.15K 
HF Energy-364.531115
Nuclear repulsion energy63.751083
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 HF/6-311+G(3df,2p)
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 1972 1791 49.89 51.03 0.03 0.07
2 A1 835 759 208.35 33.43 0.18 0.31
3 B2 296i 269i 85.59 8.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1255.3 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 1140.6 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 HF/6-311+G(3df,2p)
ABC
1.80935 0.43837 0.35287

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.796
C2 0.000 0.623 -0.929
C3 0.000 -0.623 -0.929

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83441.8344
C21.83441.2461
C31.83441.2461

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 39.711
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.710      
2 C -0.355      
3 C -0.355      


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 2.769 2.769
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.325 0.000 0.000
y 0.000 -26.519 0.000
z 0.000 0.000 -26.410
Traceless
 xyz
x 3.139 0.000 0.000
y 0.000 -1.651 0.000
z 0.000 0.000 -1.488
Polar
3z2-r2-2.977
x2-y23.194
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.394 0.000 0.000
y 0.000 6.622 0.000
z 0.000 0.000 7.275


<r2> (average value of r2) Å2
<r2> 39.769
(<r2>)1/2 6.306