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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-1707.488547
Energy at 298.15K-1707.492189
HF Energy-1706.941820
Nuclear repulsion energy438.836924
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 2377 2196 58.91      
2 A1 986 911 259.34      
3 A1 933 862 66.34      
4 A1 459 424 7.64      
5 A1 302 279 10.66      
6 A2 196 181 0.00      
7 E 2396 2213 124.29      
7 E 2396 2213 124.29      
8 E 994 918 77.51      
8 E 994 918 77.51      
9 E 849 784 45.37      
9 E 849 784 45.37      
10 E 654 604 59.83      
10 E 654 604 59.84      
11 E 294 272 0.07      
11 E 294 272 0.07      
12 E 179 165 0.03      
12 E 179 165 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 7991.2 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7381.5 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
0.05610 0.05478 0.05478

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 1.874
C2 0.000 0.000 -0.050
H3 0.000 -1.408 2.311
H4 1.220 0.704 2.311
H5 -1.220 0.704 2.311
Cl6 0.000 1.675 -0.645
Cl7 1.451 -0.838 -0.645
Cl8 -1.451 -0.838 -0.645

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.92381.47451.47451.47453.02523.02523.0252
C21.92382.74852.74852.74851.77801.77801.7780
H31.47452.74852.43962.43964.27133.34143.3414
H41.47452.74852.43962.43963.34143.34144.2713
H51.47452.74852.43962.43963.34144.27133.3414
Cl63.02521.77804.27133.34143.34142.90192.9019
Cl73.02521.77803.34143.34144.27132.90192.9019
Cl83.02521.77803.34144.27133.34142.90192.9019

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 109.555 Si1 C2 Cl7 109.555
Si1 C2 Cl8 109.555 C2 Si1 H3 107.215
C2 Si1 H4 107.215 C2 Si1 H5 107.215
H3 Si1 H4 111.630 H3 Si1 H5 111.630
H4 Si1 H5 111.630 Cl6 C2 Cl7 109.388
Cl6 C2 Cl8 109.388 Cl7 C2 Cl8 109.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability