return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-55.123334
Energy at 298.15K-55.126505
HF Energy-54.875067
Nuclear repulsion energy83.108787
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/CEP-31G
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 2168 2095 44.60      
2 A1 887 857 235.90      
3 A1 836 808 12.07      
4 A1 387 374 10.32      
5 A1 271 262 9.77      
6 A2 167 161 0.00      
7 E 2215 2140 114.32      
7 E 2215 2140 114.32      
8 E 926 894 63.60      
8 E 926 894 63.60      
9 E 730 705 25.70      
9 E 730 705 25.70      
10 E 588 568 74.47      
10 E 588 568 74.47      
11 E 263 254 0.11      
11 E 263 254 0.11      
12 E 171 165 0.02      
12 E 171 165 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 7250.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7006.1 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/CEP-31G
ABC
0.05001 0.04959 0.04959

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.957
C2 0.000 0.000 -0.024
H3 0.000 -1.444 2.382
H4 1.251 0.722 2.382
H5 -1.251 0.722 2.382
Cl6 0.000 1.776 -0.674
Cl7 1.538 -0.888 -0.674
Cl8 -1.538 -0.888 -0.674

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.98061.50561.50561.50563.17423.17423.1742
C21.98062.80622.80622.80621.89101.89101.8910
H31.50562.80622.50142.50144.43963.46653.4665
H41.50562.80622.50142.50143.46653.46654.4396
H51.50562.80622.50142.50143.46654.43963.4665
Cl63.17421.89104.43963.46653.46653.07543.0754
Cl73.17421.89103.46653.46654.43963.07543.0754
Cl83.17421.89103.46654.43963.46653.07543.0754

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 110.119 Si1 C2 Cl7 110.119
Si1 C2 Cl8 110.119 C2 Si1 H3 106.414
C2 Si1 H4 106.414 C2 Si1 H5 106.414
H3 Si1 H4 112.347 H3 Si1 H5 112.347
H4 Si1 H5 112.347 Cl6 C2 Cl7 108.815
Cl6 C2 Cl8 108.815 Cl7 C2 Cl8 108.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability