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

using model chemistry: B1B95/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G**
 hartrees
Energy at 0K-365.503707
Energy at 298.15K 
HF Energy-365.503707
Nuclear repulsion energy63.399638
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 B1B95/6-31G**
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 1853 1769 18.60 26.73 0.07 0.13
2 A1 829 791 136.44 32.11 0.34 0.51
3 B2 201 192 79.62 9.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1441.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1376.0 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 B1B95/6-31G**
ABC
1.74298 0.43914 0.35077

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.796
C2 0.000 0.635 -0.928
C3 0.000 -0.635 -0.928

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83701.8370
C21.83701.2696
C31.83701.2696

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 40.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.305      
2 C -0.152      
3 C -0.152      


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 1.996 1.996
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.338 0.000 0.000
y 0.000 -25.511 0.000
z 0.000 0.000 -25.021
Traceless
 xyz
x 2.928 0.000 0.000
y 0.000 -1.831 0.000
z 0.000 0.000 -1.096
Polar
3z2-r2-2.192
x2-y23.173
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.035 0.000 0.000
y 0.000 5.689 0.000
z 0.000 0.000 6.677


<r2> (average value of r2) Å2
<r2> 39.208
(<r2>)1/2 6.262