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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**
 hartrees
Energy at 0K-1707.619928
Energy at 298.15K-1707.623503
HF Energy-1706.946186
Nuclear repulsion energy438.762930
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=FULL/6-31G**
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 2364 2209 54.45      
2 A1 977 913 269.61      
3 A1 917 857 50.48      
4 A1 447 418 6.62      
5 A1 297 277 9.37      
6 A2 199 186 0.00      
7 E 2389 2233 110.93      
7 E 2389 2233 110.93      
8 E 991 926 73.10      
8 E 991 926 73.10      
9 E 813 759 45.53      
9 E 813 759 45.53      
10 E 638 596 60.64      
10 E 638 596 60.64      
11 E 287 269 0.04      
11 E 287 269 0.04      
12 E 174 163 0.02      
12 E 174 163 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 7892.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7374.6 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=FULL/6-31G**
ABC
0.05591 0.05483 0.05483

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.869
C2 0.000 0.000 -0.050
H3 0.000 -1.403 2.304
H4 1.215 0.701 2.304
H5 -1.215 0.701 2.304
Cl6 0.000 1.679 -0.643
Cl7 1.454 -0.839 -0.643
Cl8 -1.454 -0.839 -0.643

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.91901.46851.46851.46853.02133.02133.0213
C21.91902.74022.74022.74021.78031.78031.7803
H31.46852.74022.42942.42944.26373.33403.3340
H41.46852.74022.42942.42943.33403.33404.2637
H51.46852.74022.42942.42943.33404.26373.3340
Cl63.02131.78034.26373.33403.33402.90742.9074
Cl73.02131.78033.33403.33404.26372.90742.9074
Cl83.02131.78033.33404.26373.33402.90742.9074

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 109.459 Si1 C2 Cl7 109.459
Si1 C2 Cl8 109.459 C2 Si1 H3 107.228
C2 Si1 H4 107.228 C2 Si1 H5 107.228
H3 Si1 H4 111.618 H3 Si1 H5 111.618
H4 Si1 H5 111.618 Cl6 C2 Cl7 109.483
Cl6 C2 Cl8 109.483 Cl7 C2 Cl8 109.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability