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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-1707.629551
Energy at 298.15K-1707.633085
HF Energy-1706.946130
Nuclear repulsion energy436.944521
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 QCISD/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 2327 2191 53.24      
2 A1 966 909 257.50      
3 A1 907 854 50.65      
4 A1 443 417 6.89      
5 A1 294 277 9.54      
6 A2 193 182 0.00      
7 E 2350 2212 106.69      
7 E 2350 2212 106.69      
8 E 979 921 69.63      
8 E 979 921 69.63      
9 E 809 762 43.56      
9 E 809 762 43.56      
10 E 633 596 58.88      
10 E 633 596 58.88      
11 E 285 268 0.06      
11 E 285 268 0.06      
12 E 174 164 0.01      
12 E 174 164 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 7794.0 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7337.3 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 QCISD/6-31G**
ABC
0.05547 0.05435 0.05435

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.878
C2 0.000 0.000 -0.047
H3 0.000 -1.405 2.315
H4 1.217 0.702 2.315
H5 -1.217 0.702 2.315
Cl6 0.000 1.685 -0.646
Cl7 1.459 -0.843 -0.646
Cl8 -1.459 -0.843 -0.646

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.92571.47101.47101.47103.03523.03523.0352
C21.92572.74832.74832.74831.78841.78841.7884
H31.47102.74832.43312.43314.27953.34853.3485
H41.47102.74832.43312.43313.34853.34854.2795
H51.47102.74832.43312.43313.34854.27953.3485
Cl63.03521.78844.27953.34853.34852.91892.9189
Cl73.03521.78843.34853.34854.27952.91892.9189
Cl83.03521.78843.34854.27953.34852.91892.9189

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 109.558 Si1 C2 Cl7 109.558
Si1 C2 Cl8 109.558 C2 Si1 H3 107.261
C2 Si1 H4 107.261 C2 Si1 H5 107.261
H3 Si1 H4 111.588 H3 Si1 H5 111.588
H4 Si1 H5 111.588 Cl6 C2 Cl7 109.384
Cl6 C2 Cl8 109.384 Cl7 C2 Cl8 109.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability