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: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-746.560189
Energy at 298.15K 
HF Energy-746.457416
Nuclear repulsion energy81.461394
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 MP2/3-21G
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 2255 2152 49.97 230.08 0.01 0.03
2 A1 955 911 371.11 18.72 0.74 0.85
3 A1 457 436 43.38 22.00 0.32 0.48
4 E 2275 2171 111.33 67.23 0.75 0.86
4 E 2275 2171 111.33 67.23 0.75 0.86
5 E 958 914 84.61 37.53 0.75 0.86
5 E 958 914 84.61 37.53 0.75 0.86
6 E 646 617 34.88 23.80 0.75 0.86
6 E 646 617 34.88 23.80 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5712.3 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 5452.4 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 MP2/3-21G
ABC
2.76369 0.19332 0.19332

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.067
Cl2 0.000 0.000 1.145
H3 0.000 1.420 -1.513
H4 1.230 -0.710 -1.513
H5 -1.230 -0.710 -1.513

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.21221.48871.48871.4887
Cl22.21223.01383.01383.0138
H31.48873.01382.46012.4601
H41.48873.01382.46012.4601
H51.48873.01382.46012.4601

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.430 Cl2 Si1 H4 107.430
Cl2 Si1 H5 107.430 H3 Si1 H4 111.433
H3 Si1 H5 111.433 H4 Si1 H5 111.433
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability