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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-1707.085704
Energy at 298.15K-1707.089002
HF Energy-1706.804290
Nuclear repulsion energy421.879985
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 CID/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 2225 2081 52.07      
2 A1 913 854 277.31      
3 A1 862 806 9.46      
4 A1 401 375 10.10      
5 A1 282 264 10.30      
6 A2 169 158 0.00      
7 E 2251 2105 109.13      
7 E 2251 2105 109.12      
8 E 943 882 62.40      
8 E 943 882 62.40      
9 E 749 701 23.73      
9 E 749 701 23.72      
10 E 604 565 71.88      
10 E 604 565 71.88      
11 E 270 252 0.27      
11 E 270 252 0.27      
12 E 175 164 0.01      
12 E 175 164 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 7418.7 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6938.0 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 CID/6-31G
ABC
0.05145 0.05076 0.05076

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.937
C2 0.000 0.000 -0.021
H3 0.000 -1.433 2.369
H4 1.241 0.717 2.369
H5 -1.241 0.717 2.369
Cl6 0.000 1.750 -0.669
Cl7 1.516 -0.875 -0.669
Cl8 -1.516 -0.875 -0.669

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.95801.49691.49691.49693.13903.13903.1390
C21.95802.78652.78652.78651.86641.86641.8664
H31.49692.78652.48262.48264.40013.44013.4401
H41.49692.78652.48262.48263.44013.44014.4001
H51.49692.78652.48262.48263.44014.40013.4401
Cl63.13901.86644.40013.44013.44013.03193.0319
Cl73.13901.86643.44013.44014.40013.03193.0319
Cl83.13901.86643.44014.40013.44013.03193.0319

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 110.300 Si1 C2 Cl7 110.300
Si1 C2 Cl8 110.300 C2 Si1 H3 106.759
C2 Si1 H4 106.759 C2 Si1 H5 106.759
H3 Si1 H4 112.042 H3 Si1 H5 112.042
H4 Si1 H5 112.042 Cl6 C2 Cl7 108.630
Cl6 C2 Cl8 108.630 Cl7 C2 Cl8 108.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability