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

using model chemistry: QCISD(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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-1707.824626
Energy at 298.15K-1707.827998
HF Energy-1707.038147
Nuclear repulsion energy432.593312
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)/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 2191        
2 A1 921 901        
3 A1 870 851        
4 A1 422 413        
5 A1 282 276        
6 A2 198 193        
7 E 2264 2214        
7 E 2264 2214        
8 E 933 913        
8 E 933 913        
9 E 755 738        
9 E 755 738        
10 E 604 591        
10 E 604 591        
11 E 271 265        
11 E 271 265        
12 E 165 161        
12 E 164 161        

Unscaled Zero Point Vibrational Energy (zpe) 7458.9 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 7293.3 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)/aug-cc-pVDZ
ABC
0.05433 0.05331 0.05331

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.896
C2 0.000 0.000 -0.044
H3 0.000 -1.425 2.328
H4 1.234 0.712 2.328
H5 -1.234 0.712 2.328
Cl6 0.000 1.703 -0.652
Cl7 1.475 -0.851 -0.652
Cl8 -1.475 -0.851 -0.652

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.93941.48891.48891.48893.06463.06463.0646
C21.93942.76662.76662.76661.80821.80821.8082
H31.48892.76662.46802.46804.32003.37403.3740
H41.48892.76662.46802.46803.37403.37404.3200
H51.48892.76662.46802.46803.37404.32003.3740
Cl63.06461.80824.32003.37403.37402.94912.9491
Cl73.06461.80823.37403.37404.32002.94912.9491
Cl83.06461.80823.37404.32003.37402.94912.9491

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 109.671 Si1 C2 Cl7 109.671
Si1 C2 Cl8 109.671 C2 Si1 H3 106.866
C2 Si1 H4 106.866 C2 Si1 H5 106.866
H3 Si1 H4 111.946 H3 Si1 H5 111.946
H4 Si1 H5 111.946 Cl6 C2 Cl7 109.270
Cl6 C2 Cl8 109.270 Cl7 C2 Cl8 109.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability