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All results from a given calculation for SiH3CCl3 ((trichloromethyl)silane)

using model chemistry: BLYP/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at BLYP/cc-pV(T+d)Z
 hartrees
Energy at 0K-1710.038528
Energy at 298.15K 
HF Energy-1710.038528
Nuclear repulsion energy430.993881
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-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at BLYP/cc-pV(T+d)Z
ABC
0.05364 0.05305 0.05305

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.891
C2 0.000 0.000 -0.041
H3 0.000 -1.413 2.339
H4 1.224 0.707 2.339
H5 -1.224 0.707 2.339
Cl6 0.000 1.714 -0.652
Cl7 1.484 -0.857 -0.652
Cl8 -1.484 -0.857 -0.652

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.93201.48261.48261.48263.06673.06673.0667
C21.93202.76832.76832.76831.81971.81971.8197
H31.48262.76832.44772.44774.32763.38543.3854
H41.48262.76832.44772.44773.38543.38544.3276
H51.48262.76832.44772.44773.38544.32763.3854
Cl63.06671.81974.32763.38543.38542.96892.9689
Cl73.06671.81973.38543.38544.32762.96892.9689
Cl83.06671.81973.38544.32763.38542.96892.9689

picture of (trichloromethyl)silane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 Cl6 109.618 Si1 C2 Cl7 109.618
Si1 C2 Cl8 109.618 C2 Si1 H3 107.602
C2 Si1 H4 107.602 C2 Si1 H5 107.602
H3 Si1 H4 111.274 H3 Si1 H5 111.274
H4 Si1 H5 111.274 Cl6 C2 Cl7 109.324
Cl6 C2 Cl8 109.324 Cl7 C2 Cl8 109.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.357      
2 C -0.033      
3 H -0.038      
4 H -0.038      
5 H -0.038      
6 Cl -0.070      
7 Cl -0.070      
8 Cl -0.070      


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 1.424 1.424
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -58.991 0.000 0.000
y 0.000 -58.991 0.000
z 0.000 0.000 -56.355
Traceless
 xyz
x -1.318 0.000 0.000
y 0.000 -1.318 0.000
z 0.000 0.000 2.635
Polar
3z2-r25.270
x2-y20.000
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 280.297
(<r2>)1/2 16.742