return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-1707.823949
Energy at 298.15K-1707.827328
HF Energy-1707.038187
Nuclear repulsion energy432.720242
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 CCSD(T)/aug-cc-pVDZ
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 2241 2157        
2 A1 922 887        
3 A1 871 838        
4 A1 423 408        
5 A1 282 272        
6 A2 198 191        
7 E 2264 2179        
7 E 2264 2179        
8 E 934 899        
8 E 934 899        
9 E 757 729        
9 E 757 729        
10 E 605 583        
10 E 605 582        
11 E 271 261        
11 E 271 261        
12 E 165 159        
12 E 165 158        

Unscaled Zero Point Vibrational Energy (zpe) 7464.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 7184.7 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 CCSD(T)/aug-cc-pVDZ
ABC
0.05437 0.05335 0.05335

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.895
C2 0.000 0.000 -0.044
H3 0.000 -1.425 2.327
H4 1.234 0.712 2.327
H5 -1.234 0.712 2.327
Cl6 0.000 1.702 -0.652
Cl7 1.474 -0.851 -0.652
Cl8 -1.474 -0.851 -0.652

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.93911.48891.48891.48893.06373.06373.0637
C21.93912.76622.76622.76621.80751.80751.8075
H31.48892.76622.46802.46804.31903.37313.3731
H41.48892.76622.46802.46803.37313.37314.3190
H51.48892.76622.46802.46803.37314.31903.3731
Cl63.06371.80754.31903.37313.37312.94812.9481
Cl73.06371.80753.37313.37314.31902.94812.9481
Cl83.06371.80753.37314.31903.37312.94812.9481

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 109.664 Si1 C2 Cl7 109.664
Si1 C2 Cl8 109.664 C2 Si1 H3 106.862
C2 Si1 H4 106.862 C2 Si1 H5 106.862
H3 Si1 H4 111.950 H3 Si1 H5 111.950
H4 Si1 H5 111.950 Cl6 C2 Cl7 109.278
Cl6 C2 Cl8 109.278 Cl7 C2 Cl8 109.278
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability