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: MP3/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 MP3/cc-pVDZ
 hartrees
Energy at 0K-1707.727243
Energy at 298.15K-1707.730722
HF Energy-1707.026736
Nuclear repulsion energy434.522116
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 MP3/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 2289 2170 44.50      
2 A1 947 898 207.18      
3 A1 899 852 76.46      
4 A1 436 414 8.43      
5 A1 287 272 10.17      
6 A2 199 188 0.00      
7 E 2309 2189 78.63      
7 E 2309 2189 78.63      
8 E 955 905 64.56      
8 E 955 905 64.56      
9 E 798 756 40.78      
9 E 798 756 40.78      
10 E 624 592 58.58      
10 E 624 592 58.59      
11 E 277 263 0.00      
11 E 277 263 0.00      
12 E 166 158 0.03      
12 E 166 158 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 7658.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7259.0 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 MP3/cc-pVDZ
ABC
0.05487 0.05376 0.05376

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.888
C2 0.000 0.000 -0.048
H3 0.000 -1.415 2.334
H4 1.225 0.707 2.334
H5 -1.225 0.707 2.334
Cl6 0.000 1.694 -0.650
Cl7 1.467 -0.847 -0.650
Cl8 -1.467 -0.847 -0.650

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.93621.48351.48351.48353.05133.05133.0513
C21.93622.77052.77052.77051.79791.79791.7979
H31.48352.77052.45082.45084.30913.37283.3728
H41.48352.77052.45082.45083.37283.37284.3091
H51.48352.77052.45082.45083.37284.30913.3728
Cl63.05131.79794.30913.37283.37282.93462.9346
Cl73.05131.79793.37283.37284.30912.93462.9346
Cl83.05131.79793.37284.30913.37282.93462.9346

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 109.544 Si1 C2 Cl7 109.544
Si1 C2 Cl8 109.544 C2 Si1 H3 107.484
C2 Si1 H4 107.484 C2 Si1 H5 107.484
H3 Si1 H4 111.383 H3 Si1 H5 111.383
H4 Si1 H5 111.383 Cl6 C2 Cl7 109.399
Cl6 C2 Cl8 109.399 Cl7 C2 Cl8 109.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability