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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-1708.095485
Energy at 298.15K-1708.087468
HF Energy-1706.941909
Nuclear repulsion energy438.142983
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 HF/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 2428 2288 71.00      
2 A1 1020 961 363.51      
3 A1 951 896 31.48      
4 A1 463 436 9.30      
5 A1 305 287 12.29      
6 A2 194 183 0.00      
7 E 2440 2299 154.84      
7 E 2440 2299 154.84      
8 E 1034 974 94.60      
8 E 1034 974 94.60      
9 E 860 810 52.51      
9 E 860 810 52.51      
10 E 673 634 74.06      
10 E 673 634 74.06      
11 E 300 282 0.08      
11 E 300 282 0.08      
12 E 181 171 0.01      
12 E 181 171 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 8167.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7694.9 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 MP2=FULL/6-31G*
ABC
0.05589 0.05476 0.05476

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

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 -1.413 2.309
H4 1.223 0.706 2.309
H5 -1.223 0.706 2.309
Cl6 0.000 1.679 -0.644
Cl7 1.454 -0.839 -0.644
Cl8 -1.454 -0.839 -0.644

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.92081.47891.47891.47893.02353.02353.0235
C21.92082.74942.74942.74941.78051.78051.7805
H31.47892.74942.44662.44664.27483.34083.3408
H41.47892.74942.44662.44663.34083.34084.2748
H51.47892.74942.44662.44663.34084.27483.3408
Cl63.02351.78054.27483.34083.34082.90732.9073
Cl73.02351.78053.34083.34084.27482.90732.9073
Cl83.02351.78053.34084.27483.34082.90732.9073

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 109.640 Si1 C2 Cl7 109.640
Si1 C2 Cl8 109.640 C2 Si1 H3 107.183
C2 Si1 H4 107.183 C2 Si1 H5 107.183
H3 Si1 H4 111.659 H3 Si1 H5 111.659
H4 Si1 H5 111.659 Cl6 C2 Cl7 109.302
Cl6 C2 Cl8 109.302 Cl7 C2 Cl8 109.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability