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: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-1708.250290
Energy at 298.15K 
HF Energy-1707.103219
Nuclear repulsion energy438.192470
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 MP4=FULL/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/cc-pVTZ
ABC
0.05551 0.05485 0.05485

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.861
C2 0.000 0.000 -0.048
H3 0.000 -1.406 2.303
H4 1.218 0.703 2.303
H5 -1.218 0.703 2.303
Cl6 0.000 1.685 -0.641
Cl7 1.459 -0.842 -0.641
Cl8 -1.459 -0.842 -0.641

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.90911.47431.47431.47433.01603.01603.0160
C21.90912.73982.73982.73981.78581.78581.7858
H31.47432.73982.43602.43604.26863.33363.3336
H41.47432.73982.43602.43603.33363.33364.2686
H51.47432.73982.43602.43603.33364.26863.3336
Cl63.01601.78584.26863.33363.33362.91782.9178
Cl73.01601.78583.33363.33364.26862.91782.9178
Cl83.01601.78583.33364.26863.33362.91782.9178

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 109.378 Si1 C2 Cl7 109.378
Si1 C2 Cl8 109.378 C2 Si1 H3 107.454
C2 Si1 H4 107.454 C2 Si1 H5 107.454
H3 Si1 H4 111.411 H3 Si1 H5 111.411
H4 Si1 H5 111.411 Cl6 C2 Cl7 109.564
Cl6 C2 Cl8 109.564 Cl7 C2 Cl8 109.564
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability