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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: HSEh1PBE/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-751.326818
Energy at 298.15K 
HF Energy-751.326818
Nuclear repulsion energy86.178816
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/cc-pCVTZ
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 2240 2240 50.86 277.08 0.01 0.03
2 A1 940 940 241.13 5.48 0.55 0.71
3 A1 549 549 68.88 8.72 0.25 0.39
4 E 2253 2253 96.28 75.83 0.75 0.86
4 E 2253 2253 96.31 75.85 0.75 0.86
5 E 945 945 55.02 11.48 0.75 0.86
5 E 945 945 55.03 11.47 0.75 0.86
6 E 654 654 23.45 6.57 0.75 0.86
6 E 654 654 23.45 6.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5715.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5715.3 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 HSEh1PBE/cc-pCVTZ
ABC
2.82763 0.22081 0.22081

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.988
Cl2 0.000 0.000 1.071
H3 0.000 1.404 -1.457
H4 1.216 -0.702 -1.457
H5 -1.216 -0.702 -1.457

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05851.48071.48071.4807
Cl22.05852.89192.89192.8919
H31.48072.89192.43222.4322
H41.48072.89192.43222.4322
H51.48072.89192.43222.4322

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.492 Cl2 Si1 H4 108.492
Cl2 Si1 H5 108.492 H3 Si1 H4 110.433
H3 Si1 H5 110.433 H4 Si1 H5 110.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.225      
2 Cl -0.208      
3 H -0.006      
4 H -0.006      
5 H -0.006      


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 -1.290 1.290
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.770 0.000 0.000
y 0.000 -27.770 0.000
z 0.000 0.000 -26.882
Traceless
 xyz
x -0.444 0.000 0.000
y 0.000 -0.444 0.000
z 0.000 0.000 0.888
Polar
3z2-r21.776
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 5.141 0.000 0.000
y 0.000 5.141 0.000
z 0.000 0.000 6.760


<r2> (average value of r2) Å2
<r2> 62.596
(<r2>)1/2 7.912