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

using model chemistry: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-365.544251
Energy at 298.15K 
HF Energy-365.544251
Nuclear repulsion energy63.523286
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 B1B95/6-311G*
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 1847 1771 20.47 29.26 0.09 0.17
2 A1 826 792 150.90 33.53 0.33 0.49
3 B2 199 191 87.60 9.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1436.1 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 1376.6 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 B1B95/6-311G*
ABC
1.76096 0.43949 0.35171

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.795
C2 0.000 0.632 -0.928
C3 0.000 -0.632 -0.928

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83521.8352
C21.83521.2631
C31.83521.2631

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 40.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.500      
2 C -0.250      
3 C -0.250      


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 2.351 2.351
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.522 0.000 0.000
y 0.000 -25.935 0.000
z 0.000 0.000 -25.345
Traceless
 xyz
x 3.118 0.000 0.000
y 0.000 -2.002 0.000
z 0.000 0.000 -1.116
Polar
3z2-r2-2.232
x2-y23.413
xy0.000
xz0.000
yz0.000


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