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

using model chemistry: B1B95/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-363.628480
Energy at 298.15K 
HF Energy-363.628480
Nuclear repulsion energy63.265657
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 B1B95/3-21G
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 1796 1719 12.09 24.96 0.08 0.15
2 A1 830 794 141.99 30.35 0.36 0.53
3 B2 235 224 71.52 12.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1430.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1368.6 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 B1B95/3-21G
ABC
1.72485 0.43862 0.34969

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.796
C2 0.000 0.638 -0.929
C3 0.000 -0.638 -0.929

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83911.8391
C21.83911.2763
C31.83911.2763

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 40.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.408      
2 C -0.204      
3 C -0.204      


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 2.060 2.060
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.700 0.000 0.000
y 0.000 -26.077 0.000
z 0.000 0.000 -25.334
Traceless
 xyz
x 3.005 0.000 0.000
y 0.000 -2.060 0.000
z 0.000 0.000 -0.945
Polar
3z2-r2-1.891
x2-y23.377
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.827 0.000 0.000
y 0.000 5.494 0.000
z 0.000 0.000 6.325


<r2> (average value of r2) Å2
<r2> 39.540
(<r2>)1/2 6.288