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: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-1707.091090
Energy at 298.15K-1707.094272
HF Energy-1706.803132
Nuclear repulsion energy419.326318
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
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 2215 2119 53.49      
2 A1 910 870 279.83      
3 A1 843 806 6.62      
4 A1 384 367 9.51      
5 A1 275 263 9.15      
6 A2 170 163 0.00      
7 E 2247 2150 110.30      
7 E 2247 2150 110.30      
8 E 942 901 61.84      
8 E 942 901 61.84      
9 E 717 686 17.75      
9 E 717 686 17.75      
10 E 585 560 81.07      
10 E 585 560 81.07      
11 E 261 250 0.13      
11 E 261 250 0.13      
12 E 171 164 0.01      
12 E 171 164 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 7321.2 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 7004.9 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
ABC
0.05065 0.05022 0.05022

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.942
C2 0.000 0.000 -0.016
H3 0.000 -1.434 2.375
H4 1.242 0.717 2.375
H5 -1.242 0.717 2.375
Cl6 0.000 1.765 -0.671
Cl7 1.528 -0.882 -0.671
Cl8 -1.528 -0.882 -0.671

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.95831.49821.49821.49823.15303.15303.1530
C21.95832.78812.78812.78811.88201.88201.8820
H31.49822.78812.48452.48454.41673.45173.4517
H41.49822.78812.48452.48453.45173.45174.4167
H51.49822.78812.48452.48453.45174.41673.4517
Cl63.15301.88204.41673.45173.45173.05633.0563
Cl73.15301.88203.45173.45174.41673.05633.0563
Cl83.15301.88203.45174.41673.45173.05633.0563

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 110.354 Si1 C2 Cl7 110.354
Si1 C2 Cl8 110.354 C2 Si1 H3 106.776
C2 Si1 H4 106.776 C2 Si1 H5 106.776
H3 Si1 H4 112.026 H3 Si1 H5 112.026
H4 Si1 H5 112.026 Cl6 C2 Cl7 108.574
Cl6 C2 Cl8 108.574 Cl7 C2 Cl8 108.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability