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

using model chemistry: QCISD(T)/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 QCISD(T)/TZVP
 hartrees
Energy at 0K-1707.800796
Energy at 298.15K-1707.804186
HF Energy-1707.047946
Nuclear repulsion energy434.697671
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(T)/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 2281 2197        
2 A1 939 905        
3 A1 892 859        
4 A1 426 411        
5 A1 280 270        
6 A2 190 183        
7 E 2303 2218        
7 E 2303 2218        
8 E 945 910        
8 E 945 910        
9 E 776 748        
9 E 776 748        
10 E 620 597        
10 E 620 597        
11 E 274 264        
11 E 274 264        
12 E 159 153        
12 E 159 153        

Unscaled Zero Point Vibrational Energy (zpe) 7580.2 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 7301.3 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(T)/TZVP
ABC
0.05455 0.05399 0.05399

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.876
C2 0.000 0.000 -0.048
H3 0.000 -1.412 2.310
H4 1.223 0.706 2.310
H5 -1.223 0.706 2.310
Cl6 0.000 1.700 -0.645
Cl7 1.472 -0.850 -0.645
Cl8 -1.472 -0.850 -0.645

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.92411.47741.47741.47743.04023.04023.0402
C21.92412.74882.74882.74881.80131.80131.8013
H31.47742.74882.44572.44574.29133.34903.3490
H41.47742.74882.44572.44573.34903.34904.2913
H51.47742.74882.44572.44573.34904.29133.3490
Cl63.04021.80134.29133.34903.34902.94372.9437
Cl73.04021.80133.34903.34904.29132.94372.9437
Cl83.04021.80133.34904.29133.34902.94372.9437

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 109.347 Si1 C2 Cl7 109.347
Si1 C2 Cl8 109.347 C2 Si1 H3 107.099
C2 Si1 H4 107.099 C2 Si1 H5 107.099
H3 Si1 H4 111.736 H3 Si1 H5 111.736
H4 Si1 H5 111.736 Cl6 C2 Cl7 109.595
Cl6 C2 Cl8 109.595 Cl7 C2 Cl8 109.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability