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

using model chemistry: B1B95/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 B1B95/cc-pV(T+d)Z
 hartrees
Energy at 0K-1710.244449
Energy at 298.15K 
HF Energy-1710.244449
Nuclear repulsion energy440.826508
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/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at B1B95/cc-pV(T+d)Z
ABC
0.05628 0.05548 0.05548

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.853
C2 0.000 0.000 -0.053
H3 0.000 -1.407 2.292
H4 1.219 0.704 2.292
H5 -1.219 0.704 2.292
Cl6 0.000 1.673 -0.637
Cl7 1.449 -0.836 -0.637
Cl8 -1.449 -0.836 -0.637

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.90601.47411.47411.47413.00013.00013.0001
C21.90602.73512.73512.73511.77191.77191.7719
H31.47412.73512.43722.43724.25083.31793.3179
H41.47412.73512.43722.43723.31793.31794.2508
H51.47412.73512.43722.43723.31794.25083.3179
Cl63.00011.77194.25083.31793.31792.89742.8974
Cl73.00011.77193.31793.31794.25082.89742.8974
Cl83.00011.77193.31794.25083.31792.89742.8974

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 109.258 Si1 C2 Cl7 109.258
Si1 C2 Cl8 109.258 C2 Si1 H3 107.342
C2 Si1 H4 107.342 C2 Si1 H5 107.342
H3 Si1 H4 111.514 H3 Si1 H5 111.514
H4 Si1 H5 111.514 Cl6 C2 Cl7 109.683
Cl6 C2 Cl8 109.683 Cl7 C2 Cl8 109.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.244      
2 C -0.071      
3 H -0.005      
4 H -0.005      
5 H -0.005      
6 Cl -0.053      
7 Cl -0.053      
8 Cl -0.053      


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 1.383 1.383
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -58.112 0.000 0.000
y 0.000 -58.112 0.000
z 0.000 0.000 -55.607
Traceless
 xyz
x -1.252 0.000 0.000
y 0.000 -1.252 0.000
z 0.000 0.000 2.505
Polar
3z2-r25.010
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> 268.997
(<r2>)1/2 16.401