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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: HSEh1PBE/aug-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 HSEh1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-751.288704
Energy at 298.15K 
HF Energy-751.288704
Nuclear repulsion energy85.022946
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 HSEh1PBE/aug-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 2231 2147 50.06 314.71 0.01 0.01
2 A1 918 883 226.34 2.27 0.45 0.62
3 A1 533 513 66.00 12.01 0.14 0.25
4 E 2250 2165 84.16 71.04 0.75 0.86
4 E 2250 2165 84.17 71.01 0.75 0.86
5 E 931 896 50.08 8.09 0.75 0.86
5 E 931 896 50.08 8.10 0.75 0.86
6 E 645 620 20.01 3.04 0.75 0.86
6 E 645 620 20.00 3.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5667.0 cm-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 5452.8 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 HSEh1PBE/aug-cc-pVDZ
ABC
2.76925 0.21450 0.21450

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.005
Cl2 0.000 0.000 1.086
H3 0.000 1.419 -1.464
H4 1.229 -0.709 -1.464
H5 -1.229 -0.709 -1.464

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.09121.49121.49121.4912
Cl22.09122.91812.91812.9181
H31.49122.91812.45772.4577
H41.49122.91812.45772.4577
H51.49122.91812.45772.4577

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.913 Cl2 Si1 H4 107.913
Cl2 Si1 H5 107.913 H3 Si1 H4 110.984
H3 Si1 H5 110.984 H4 Si1 H5 110.984
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.087      
2 Cl -0.394      
3 H 0.160      
4 H 0.160      
5 H 0.160      


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 -1.598 1.598
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.967 0.000 0.000
y 0.000 -27.967 0.000
z 0.000 0.000 -27.109
Traceless
 xyz
x -0.429 0.000 0.000
y 0.000 -0.429 0.000
z 0.000 0.000 0.858
Polar
3z2-r21.715
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 5.807 0.000 0.000
y 0.000 5.807 0.000
z 0.000 0.000 7.491


<r2> (average value of r2) Å2
<r2> 63.955
(<r2>)1/2 7.997