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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.060080
HF Energy-0.060080
Nuclear repulsion energy32.248177
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 AM1
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 2231 2127 1.04 319.41 0.05 0.09
2 A1 801 763 139.15 19.15 0.72 0.84
3 A1 428 408 44.14 10.63 0.49 0.66
4 E 2234 2130 0.75 228.75 0.75 0.86
4 E 2234 2130 0.75 228.75 0.75 0.86
5 E 819 780 23.88 106.84 0.75 0.86
5 E 819 780 23.88 106.84 0.75 0.86
6 E 555 529 49.15 15.37 0.75 0.86
6 E 555 529 49.15 15.37 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5336.5 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5088.3 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 AM1
ABC
2.95435 0.21765 0.21765

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.992
Cl2 0.000 0.000 1.080
H3 0.000 1.374 -1.491
H4 1.190 -0.687 -1.491
H5 -1.190 -0.687 -1.491

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.07241.46141.46141.4614
Cl22.07242.91492.91492.9149
H31.46142.91492.37942.3794
H41.46142.91492.37942.3794
H51.46142.91492.37942.3794

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 109.944 Cl2 Si1 H4 109.944
Cl2 Si1 H5 109.944 H3 Si1 H4 108.994
H3 Si1 H5 108.994 H4 Si1 H5 108.995
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability