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

using model chemistry: B1B95/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/daug-cc-pVTZ
 hartrees
Energy at 0K-365.559403
Energy at 298.15K 
HF Energy-365.559403
Nuclear repulsion energy63.463172
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 B1B95/daug-cc-pVTZ
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 1843 1843 25.94 38.32 0.04 0.08
2 A1 816 816 163.62 40.29 0.17 0.29
3 B2 207 207 96.88 11.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1432.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1432.7 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 B1B95/daug-cc-pVTZ
ABC
1.76737 0.43748 0.35068

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.797
C2 0.000 0.630 -0.930
C3 0.000 -0.630 -0.930

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83861.8386
C21.83861.2608
C31.83861.2608

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 40.106
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.470      
2 C -0.235      
3 C -0.235      


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 2.456 2.456
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.849 0.000 0.000
y 0.000 -26.104 0.000
z 0.000 0.000 -25.285
Traceless
 xyz
x 2.845 0.000 0.000
y 0.000 -2.037 0.000
z 0.000 0.000 -0.808
Polar
3z2-r2-1.616
x2-y23.255
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.390 0.000 0.000
y 0.000 6.770 0.000
z 0.000 0.000 7.707


<r2> (average value of r2) Å2
<r2> 39.499
(<r2>)1/2 6.285