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

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-55.621246
Energy at 298.15K-55.624666
HF Energy-55.012943
Nuclear repulsion energy86.470049
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 MP2/CEP-31G*
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 2268 2153 39.47      
2 A1 945 897 121.54      
3 A1 896 850 109.60      
4 A1 435 413 7.97      
5 A1 283 269 10.47      
6 A2 198 188 0.00      
7 E 2300 2183 89.77      
7 E 2300 2183 89.77      
8 E 954 906 60.85      
8 E 954 906 60.85      
9 E 806 765 60.80      
9 E 806 765 60.80      
10 E 625 594 54.11      
10 E 625 594 54.11      
11 E 277 263 0.00      
11 E 277 263 0.00      
12 E 164 156 0.11      
12 E 164 156 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 7637.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7251.1 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 MP2/CEP-31G*
ABC
0.05462 0.05373 0.05373

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.886
C2 0.000 0.000 -0.051
H3 0.000 -1.427 2.319
H4 1.236 0.714 2.319
H5 -1.236 0.714 2.319
Cl6 0.000 1.698 -0.648
Cl7 1.471 -0.849 -0.648
Cl8 -1.471 -0.849 -0.648

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.93761.49141.49141.49143.05093.05093.0509
C21.93762.76692.76692.76691.79991.79991.7999
H31.49142.76692.47212.47214.30963.36193.3619
H41.49142.76692.47212.47213.36193.36194.3096
H51.49142.76692.47212.47213.36194.30963.3619
Cl63.05091.79994.30963.36193.36192.94102.9410
Cl73.05091.79993.36193.36194.30962.94102.9410
Cl83.05091.79993.36194.30963.36192.94102.9410

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 109.374 Si1 C2 Cl7 109.374
Si1 C2 Cl8 109.374 C2 Si1 H3 106.869
C2 Si1 H4 106.869 C2 Si1 H5 106.869
H3 Si1 H4 111.944 H3 Si1 H5 111.944
H4 Si1 H5 111.944 Cl6 C2 Cl7 109.568
Cl6 C2 Cl8 109.568 Cl7 C2 Cl8 109.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability