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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-1707.781341
Energy at 298.15K-1707.784800
HF Energy-1706.972267
Nuclear repulsion energy439.479837
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 MP2/6-31G(2df,p)
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 2322 2193 42.45      
2 A1 959 906 212.18      
3 A1 904 854 63.03      
4 A1 442 418 6.87      
5 A1 285 269 9.19      
6 A2 199 188 0.00      
7 E 2343 2213 70.56      
7 E 2343 2213 70.56      
8 E 978 923 58.71      
8 E 978 923 58.71      
9 E 801 756 46.36      
9 E 801 756 46.36      
10 E 629 594 49.20      
10 E 629 594 49.20      
11 E 275 259 0.00      
11 E 275 259 0.00      
12 E 158 150 0.08      
12 E 158 150 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 7739.5 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7309.9 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 MP2/6-31G(2df,p)
ABC
0.05608 0.05504 0.05504

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.865
C2 0.000 0.000 -0.049
H3 0.000 -1.407 2.300
H4 1.218 0.703 2.300
H5 -1.218 0.703 2.300
Cl6 0.000 1.676 -0.642
Cl7 1.451 -0.838 -0.642
Cl8 -1.451 -0.838 -0.642

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.91401.47251.47251.47253.01513.01513.0151
C21.91402.73812.73812.73811.77741.77741.7774
H31.47252.73812.43652.43654.26083.32903.3290
H41.47252.73812.43652.43653.32903.32904.2608
H51.47252.73812.43652.43653.32904.26083.3290
Cl63.01511.77744.26083.32903.32902.90252.9025
Cl73.01511.77743.32903.32904.26082.90252.9025
Cl83.01511.77743.32904.26083.32902.90252.9025

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 109.472 Si1 C2 Cl7 109.472
Si1 C2 Cl8 109.472 C2 Si1 H3 107.184
C2 Si1 H4 107.184 C2 Si1 H5 107.184
H3 Si1 H4 111.658 H3 Si1 H5 111.658
H4 Si1 H5 111.658 Cl6 C2 Cl7 109.470
Cl6 C2 Cl8 109.470 Cl7 C2 Cl8 109.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability