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

using model chemistry: CCSD(T)=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-1707.932116
Energy at 298.15K-1707.935523
HF Energy-1707.048027
Nuclear repulsion energy435.176089
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/TZVP
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 2277 2177        
2 A1 941 899        
3 A1 894 855        
4 A1 429 410        
5 A1 280 268        
6 A2 192 183        
7 E 2300 2198        
7 E 2299 2198        
8 E 947 905        
8 E 946 905        
9 E 781 747        
9 E 781 747        
10 E 622 595        
10 E 622 594        
11 E 275 263        
11 E 275 263        
12 E 160 153        
12 E 159 152        

Unscaled Zero Point Vibrational Energy (zpe) 7588.7 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 7254.8 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/TZVP
ABC
0.05466 0.05411 0.05411

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

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 -0.049
H3 0.000 -1.411 2.308
H4 1.222 0.705 2.308
H5 -1.222 0.705 2.308
Cl6 0.000 1.698 -0.644
Cl7 1.470 -0.849 -0.644
Cl8 -1.470 -0.849 -0.644

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.92241.47611.47611.47613.03683.03683.0368
C21.92242.74642.74642.74641.79911.79911.7991
H31.47612.74642.44382.44384.28683.34533.3453
H41.47612.74642.44382.44383.34533.34534.2868
H51.47612.74642.44382.44383.34534.28683.3453
Cl63.03681.79914.28683.34533.34532.94052.9405
Cl73.03681.79913.34533.34534.28682.94052.9405
Cl83.03681.79913.34534.28683.34532.94052.9405

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 109.330 Si1 C2 Cl7 109.330
Si1 C2 Cl8 109.330 C2 Si1 H3 107.095
C2 Si1 H4 107.095 C2 Si1 H5 107.095
H3 Si1 H4 111.739 H3 Si1 H5 111.739
H4 Si1 H5 111.739 Cl6 C2 Cl7 109.612
Cl6 C2 Cl8 109.612 Cl7 C2 Cl8 109.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability