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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-1707.624468
Energy at 298.15K-1707.627904
HF Energy-1706.941222
Nuclear repulsion energy435.538439
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2292 2188        
2 A1 944 901        
3 A1 889 849        
4 A1 433 413        
5 A1 291 278        
6 A2 192 183        
7 E 2318 2214        
7 E 2318 2214        
8 E 953 910        
8 E 953 910        
9 E 785 749        
9 E 785 749        
10 E 621 593        
10 E 621 593        
11 E 281 268        
11 E 281 268        
12 E 172 165        
12 E 172 165        

Unscaled Zero Point Vibrational Energy (zpe) 7650.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7304.4 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 MP4/6-31G*
ABC
0.05513 0.05404 0.05404

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.883
C2 0.000 0.000 -0.046
H3 0.000 -1.418 2.324
H4 1.228 0.709 2.324
H5 -1.228 0.709 2.324
Cl6 0.000 1.690 -0.648
Cl7 1.464 -0.845 -0.648
Cl8 -1.464 -0.845 -0.648

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.92851.48551.48551.48553.04343.04343.0434
C21.92852.76172.76172.76171.79441.79441.7944
H31.48552.76172.45692.45694.30083.36213.3621
H41.48552.76172.45692.45693.36213.36214.3008
H51.48552.76172.45692.45693.36214.30083.3621
Cl63.04341.79444.30083.36213.36212.92762.9276
Cl73.04341.79443.36213.36214.30082.92762.9276
Cl83.04341.79443.36214.30083.36212.92762.9276

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 109.614 Si1 C2 Cl7 109.614
Si1 C2 Cl8 109.614 C2 Si1 H3 107.273
C2 Si1 H4 107.273 C2 Si1 H5 107.273
H3 Si1 H4 111.577 H3 Si1 H5 111.577
H4 Si1 H5 111.577 Cl6 C2 Cl7 109.328
Cl6 C2 Cl8 109.328 Cl7 C2 Cl8 109.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability