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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-1707.593970
Energy at 298.15K-1707.597510
HF Energy-1706.941603
Nuclear repulsion energy437.348985
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 MP3/6-31G*
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 2320 2177 52.65      
2 A1 960 901 199.97      
3 A1 909 853 85.09      
4 A1 448 420 7.25      
5 A1 296 278 10.11      
6 A2 196 184 0.00      
7 E 2344 2201 104.12      
7 E 2344 2201 104.12      
8 E 965 906 65.72      
8 E 965 906 65.72      
9 E 819 769 42.47      
9 E 819 769 42.47      
10 E 635 596 56.37      
10 E 635 596 56.37      
11 E 287 270 0.05      
11 E 287 270 0.05      
12 E 176 165 0.04      
12 E 176 165 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 7791.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7312.7 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 MP3/6-31G*
ABC
0.05564 0.05446 0.05446

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.877
C2 0.000 0.000 -0.048
H3 0.000 -1.416 2.315
H4 1.226 0.708 2.315
H5 -1.226 0.708 2.315
Cl6 0.000 1.682 -0.646
Cl7 1.457 -0.841 -0.646
Cl8 -1.457 -0.841 -0.646

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.92491.48201.48201.48203.03253.03253.0325
C21.92492.75482.75482.75481.78551.78551.7855
H31.48202.75482.45222.45224.28573.34993.3499
H41.48202.75482.45222.45223.34993.34994.2857
H51.48202.75482.45222.45223.34994.28573.3499
Cl63.03251.78554.28573.34993.34992.91382.9138
Cl73.03251.78553.34993.34994.28572.91382.9138
Cl83.03251.78553.34994.28573.34992.91382.9138

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 109.575 Si1 C2 Cl7 109.575
Si1 C2 Cl8 109.575 C2 Si1 H3 107.199
C2 Si1 H4 107.199 C2 Si1 H5 107.199
H3 Si1 H4 111.644 H3 Si1 H5 111.644
H4 Si1 H5 111.644 Cl6 C2 Cl7 109.368
Cl6 C2 Cl8 109.368 Cl7 C2 Cl8 109.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability