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

using model chemistry: CCSD(T)=FULL/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)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-1707.857564
Energy at 298.15K-1707.860979
HF Energy-1707.038373
Nuclear repulsion energy433.495352
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)=FULL/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 2261 2196        
2 A1 928 901        
3 A1 877 852        
4 A1 425 413        
5 A1 283 275        
6 A2 210 204        
7 E 2285 2219        
7 E 2285 2219        
8 E 939 912        
8 E 938 911        
9 E 759 737        
9 E 759 737        
10 E 610 593        
10 E 610 593        
11 E 271 264        
11 E 271 263        
12 E 166 161        
12 E 166 161        

Unscaled Zero Point Vibrational Energy (zpe) 7521.4 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 7304.8 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)=FULL/aug-cc-pVDZ
ABC
0.05448 0.05358 0.05358

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.889
C2 0.000 0.000 -0.044
H3 0.000 -1.422 2.320
H4 1.231 0.711 2.320
H5 -1.231 0.711 2.320
Cl6 0.000 1.700 -0.650
Cl7 1.473 -0.850 -0.650
Cl8 -1.473 -0.850 -0.650

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.93281.48561.48561.48563.05593.05593.0559
C21.93282.75832.75832.75831.80521.80521.8052
H31.48562.75832.46252.46254.30913.36393.3639
H41.48562.75832.46252.46253.36393.36394.3091
H51.48562.75832.46252.46253.36394.30913.3639
Cl63.05591.80524.30913.36393.36392.94502.9450
Cl73.05591.80523.36393.36394.30912.94502.9450
Cl83.05591.80523.36394.30913.36392.94502.9450

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 109.628 Si1 C2 Cl7 109.628
Si1 C2 Cl8 109.628 C2 Si1 H3 106.858
C2 Si1 H4 106.858 C2 Si1 H5 106.858
H3 Si1 H4 111.953 H3 Si1 H5 111.953
H4 Si1 H5 111.953 Cl6 C2 Cl7 109.314
Cl6 C2 Cl8 109.314 Cl7 C2 Cl8 109.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability