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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G
 hartrees
Energy at 0K-742.938830
Energy at 298.15K 
HF Energy-742.938830
Nuclear repulsion energy85.444440
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/STO-3G
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 2669 2357 4.02 72.08 0.03 0.05
2 A1 1049 927 247.39 10.23 0.75 0.86
3 A1 610 538 20.96 8.04 0.32 0.48
4 E 2734 2414 9.27 38.83 0.75 0.86
4 E 2734 2414 9.27 38.83 0.75 0.86
5 E 1087 960 56.61 22.31 0.75 0.86
5 E 1087 960 56.61 22.30 0.75 0.86
6 E 728 643 43.87 8.26 0.75 0.86
6 E 728 643 43.87 8.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6711.6 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 5927.0 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 HSEh1PBE/STO-3G
ABC
2.94918 0.21424 0.21424

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.010
Cl2 0.000 0.000 1.088
H3 0.000 1.375 -1.453
H4 1.191 -0.687 -1.453
H5 -1.191 -0.687 -1.453

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.09731.44461.44461.4446
Cl22.09732.88862.88862.8886
H31.44462.88862.38152.3815
H41.44462.88862.38152.3815
H51.44462.88862.38152.3815

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.858 Cl2 Si1 H4 107.858
Cl2 Si1 H5 107.858 H3 Si1 H4 111.035
H3 Si1 H5 111.035 H4 Si1 H5 111.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.617      
2 Cl -0.351      
3 H -0.089      
4 H -0.089      
5 H -0.089      


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 -2.789 2.789
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.965 0.000 0.000
y 0.000 -24.965 0.000
z 0.000 0.000 -25.738
Traceless
 xyz
x 0.386 0.000 0.000
y 0.000 0.386 0.000
z 0.000 0.000 -0.773
Polar
3z2-r2-1.545
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 1.466 0.000 0.000
y 0.000 1.466 0.000
z 0.000 0.000 3.091


<r2> (average value of r2) Å2
<r2> 62.140
(<r2>)1/2 7.883