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: BLYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/cc-pVDZ
 hartrees
Energy at 0K-365.508580
Energy at 298.15K 
HF Energy-365.508580
Nuclear repulsion energy61.978906
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 BLYP/cc-pVDZ
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 1758 1761 17.40 23.37 0.07 0.13
2 A1 748 750 118.37 36.51 0.30 0.47
3 B2 60 60 75.38 10.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1283.3 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 1285.3 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 BLYP/cc-pVDZ
ABC
1.69558 0.41607 0.33409

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.817
C2 0.000 0.644 -0.954
C3 0.000 -0.644 -0.954

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.88431.8843
C21.88431.2873
C31.88431.2873

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 39.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.257      
2 C -0.128      
3 C -0.128      


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 2.255 2.255
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.759 0.000 0.000
y 0.000 -25.964 0.000
z 0.000 0.000 -25.046
Traceless
 xyz
x 2.746 0.000 0.000
y 0.000 -2.061 0.000
z 0.000 0.000 -0.685
Polar
3z2-r2-1.370
x2-y23.205
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.191 0.000 0.000
y 0.000 5.939 0.000
z 0.000 0.000 7.205


<r2> (average value of r2) Å2
<r2> 40.596
(<r2>)1/2 6.371