return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-365.318733
Energy at 298.15K 
HF Energy-365.200779
Nuclear repulsion energy62.931348
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 B2PLYP=FULLultrafine/6-31+G**
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 1802 1802 22.42 32.02 0.08 0.16
2 A1 796 796 157.08 51.19 0.20 0.33
3 B2 20i 20i 109.85 12.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1288.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1288.8 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 B2PLYP=FULLultrafine/6-31+G**
ABC
1.72382 0.43188 0.34536

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.802
C2 0.000 0.638 -0.936
C3 0.000 -0.638 -0.936

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.85181.8518
C21.85181.2767
C31.85181.2767

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 40.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.595      
2 C -0.297      
3 C -0.297      


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 2.519 2.519
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.165 0.000 0.000
y 0.000 -26.818 0.000
z 0.000 0.000 -26.017
Traceless
 xyz
x 3.253 0.000 0.000
y 0.000 -2.227 0.000
z 0.000 0.000 -1.026
Polar
3z2-r2-2.052
x2-y23.653
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.890 0.000 0.000
y 0.000 6.957 0.000
z 0.000 0.000 7.801


<r2> (average value of r2) Å2
<r2> 40.236
(<r2>)1/2 6.343