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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1707.859835
Energy at 298.15K-1707.863231
HF Energy-1707.038250
Nuclear repulsion energy433.122241
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/aug-cc-pVDZ
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 2269 2213        
2 A1 928 905        
3 A1 874 853        
4 A1 420 410        
5 A1 282 275        
6 A2 211 206        
7 E 2294 2237        
7 E 2293 2237        
8 E 942 918        
8 E 941 918        
9 E 752 733        
9 E 751 733        
10 E 608 593        
10 E 608 593        
11 E 270 263        
11 E 270 263        
12 E 165 161        
12 E 165 161        

Unscaled Zero Point Vibrational Energy (zpe) 7521.0 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 7334.5 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 MP4=FULL/aug-cc-pVDZ
ABC
0.05436 0.05350 0.05350

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.890
C2 0.000 0.000 -0.043
H3 0.000 -1.421 2.320
H4 1.231 0.711 2.320
H5 -1.231 0.711 2.320
Cl6 0.000 1.702 -0.650
Cl7 1.474 -0.851 -0.650
Cl8 -1.474 -0.851 -0.650

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.93251.48491.48491.48493.05793.05793.0579
C21.93252.75742.75742.75741.80751.80751.8075
H31.48492.75742.46142.46144.31063.36513.3651
H41.48492.75742.46142.46143.36513.36514.3106
H51.48492.75742.46142.46143.36514.31063.3651
Cl63.05791.80754.31063.36513.36512.94852.9485
Cl73.05791.80753.36513.36514.31062.94852.9485
Cl83.05791.80753.36514.31063.36512.94852.9485

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 109.647 Si1 C2 Cl7 109.647
Si1 C2 Cl8 109.647 C2 Si1 H3 106.855
C2 Si1 H4 106.855 C2 Si1 H5 106.855
H3 Si1 H4 111.956 H3 Si1 H5 111.956
H4 Si1 H5 111.956 Cl6 C2 Cl7 109.295
Cl6 C2 Cl8 109.295 Cl7 C2 Cl8 109.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability