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

using model chemistry: MP3/TZVP

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/TZVP
 hartrees
Energy at 0K-1707.768172
Energy at 298.15K-1707.771668
HF Energy-1707.048211
Nuclear repulsion energy436.466497
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/TZVP
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 2314 2164 46.56      
2 A1 957 895 200.37      
3 A1 911 852 94.91      
4 A1 440 411 7.76      
5 A1 285 267 10.20      
6 A2 195 182 0.00      
7 E 2334 2182 83.45      
7 E 2334 2182 83.45      
8 E 959 896 68.05      
8 E 959 896 68.05      
9 E 808 755 37.22      
9 E 808 755 37.22      
10 E 634 593 60.56      
10 E 634 593 60.56      
11 E 280 262 0.01      
11 E 280 262 0.01      
12 E 163 152 0.03      
12 E 163 152 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 7727.5 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 7226.8 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/TZVP
ABC
0.05507 0.05439 0.05439

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.871
C2 0.000 0.000 -0.050
H3 0.000 -1.409 2.304
H4 1.220 0.704 2.304
H5 -1.220 0.704 2.304
Cl6 0.000 1.691 -0.643
Cl7 1.465 -0.846 -0.643
Cl8 -1.465 -0.846 -0.643

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.92061.47391.47391.47393.02993.02993.0299
C21.92062.74322.74322.74321.79251.79251.7925
H31.47392.74322.44012.44014.27753.33893.3389
H41.47392.74322.44012.44013.33893.33894.2775
H51.47392.74322.44012.44013.33894.27753.3389
Cl63.02991.79254.27753.33893.33892.92972.9297
Cl73.02991.79253.33893.33894.27752.92972.9297
Cl83.02991.79253.33894.27753.33892.92972.9297

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 109.328 Si1 C2 Cl7 109.328
Si1 C2 Cl8 109.328 C2 Si1 H3 107.094
C2 Si1 H4 107.094 C2 Si1 H5 107.094
H3 Si1 H4 111.741 H3 Si1 H5 111.741
H4 Si1 H5 111.741 Cl6 C2 Cl7 109.614
Cl6 C2 Cl8 109.614 Cl7 C2 Cl8 109.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability