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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: HF/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/daug-cc-pVDZ
 hartrees
Energy at 0K-750.226899
Energy at 298.15K 
HF Energy-750.226899
Nuclear repulsion energy85.085147
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 HF/daug-cc-pVDZ
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 2343 2137 61.21 309.14 0.01 0.01
2 A1 1009 920 302.20 2.20 0.51 0.68
3 A1 543 495 88.54 11.22 0.14 0.25
4 E 2347 2140 117.14 64.49 0.75 0.86
4 E 2347 2140 117.14 64.49 0.75 0.86
5 E 1020 931 74.86 6.52 0.75 0.86
5 E 1020 931 74.86 6.52 0.75 0.86
6 E 699 638 28.48 2.58 0.75 0.86
6 E 699 638 28.48 2.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6013.2 cm-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 5484.0 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 HF/daug-cc-pVDZ
ABC
2.81713 0.21410 0.21410

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.008
Cl2 0.000 0.000 1.087
H3 0.000 1.407 -1.460
H4 1.218 -0.703 -1.460
H5 -1.218 -0.703 -1.460

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.09501.47771.47771.4777
Cl22.09502.90972.90972.9097
H31.47772.90972.43672.4367
H41.47772.90972.43672.4367
H51.47772.90972.43672.4367

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.815 Cl2 Si1 H4 107.815
Cl2 Si1 H5 107.815 H3 Si1 H4 111.075
H3 Si1 H5 111.075 H4 Si1 H5 111.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.399      
2 Cl -0.626      
3 H 0.076      
4 H 0.076      
5 H 0.076      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.820 1.820
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.312 0.000 0.000
y 0.000 -28.312 0.000
z 0.000 0.000 -27.473
Traceless
 xyz
x -0.419 0.000 0.000
y 0.000 -0.419 0.000
z 0.000 0.000 0.839
Polar
3z2-r21.677
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.521 0.000 0.000
y 0.000 5.521 0.000
z 0.000 0.000 6.907


<r2> (average value of r2) Å2
<r2> 64.152
(<r2>)1/2 8.009