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 SiH3Cl (chlorosilane)

using model chemistry: MP3=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-750.434282
Energy at 298.15K 
HF Energy-750.183156
Nuclear repulsion energy86.064629
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=FULL/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 2318 2175 68.19      
2 A1 987 926 333.34      
3 A1 568 533 70.97      
4 E 2336 2192 142.00      
4 E 2336 2192 142.00      
5 E 975 915 77.01      
5 E 975 915 77.01      
6 E 681 639 34.59      
6 E 681 639 34.59      

Unscaled Zero Point Vibrational Energy (zpe) 5929.8 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 5563.9 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 MP3=FULL/6-31G*
ABC
2.82623 0.22016 0.22016

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.989
Cl2 0.000 0.000 1.072
H3 0.000 1.405 -1.462
H4 1.216 -0.702 -1.462
H5 -1.216 -0.702 -1.462

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06121.48211.48201.4820
Cl22.06122.89742.89742.8974
H31.48212.89742.43282.4328
H41.48202.89742.43282.4328
H51.48202.89742.43282.4328

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.609 Cl2 Si1 H4 108.609
Cl2 Si1 H5 108.609 H3 Si1 H4 110.319
H3 Si1 H5 110.319 H4 Si1 H5 110.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability