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 SiH3CCl3 ((trichloromethyl)silane)

using model chemistry: HF/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 HF/cc-pV(T+d)Z
 hartrees
Energy at 0K-1707.110022
Energy at 298.15K 
HF Energy-1707.110022
Nuclear repulsion energy439.598858
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 HF/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at HF/cc-pV(T+d)Z
ABC
0.05635 0.05493 0.05493

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.873
C2 0.000 0.000 -0.049
H3 0.000 -1.402 2.311
H4 1.214 0.701 2.311
H5 -1.214 0.701 2.311
Cl6 0.000 1.672 -0.644
Cl7 1.448 -0.836 -0.644
Cl8 -1.448 -0.836 -0.644

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.92141.46861.46861.46863.02183.02183.0218
C21.92142.74422.74422.74421.77481.77481.7748
H31.46862.74422.42802.42804.26373.33893.3389
H41.46862.74422.42802.42803.33893.33894.2637
H51.46862.74422.42802.42803.33894.26373.3389
Cl63.02181.77484.26373.33893.33892.89572.8957
Cl73.02181.77483.33893.33894.26372.89572.8957
Cl83.02181.77483.33894.26373.33892.89572.8957

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 109.614 Si1 C2 Cl7 109.614
Si1 C2 Cl8 109.614 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 109.328
Cl6 C2 Cl8 109.328 Cl7 C2 Cl8 109.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.397      
2 C 0.066      
3 H -0.041      
4 H -0.041      
5 H -0.041      
6 Cl -0.113      
7 Cl -0.113      
8 Cl -0.113      


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 1.709 1.709
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -59.401 0.000 0.000
y 0.000 -59.401 0.000
z 0.000 0.000 -56.216
Traceless
 xyz
x -1.592 0.000 0.000
y 0.000 -1.592 0.000
z 0.000 0.000 3.185
Polar
3z2-r26.369
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> 271.193
(<r2>)1/2 16.468