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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: HF/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 HF/STO-3G
 hartrees
Energy at 0K-741.978035
Energy at 298.15K 
HF Energy-741.978035
Nuclear repulsion energy86.043939
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/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 2870 2344 3.28 68.60 0.04 0.07
2 A1 1154 942 354.55 10.57 0.75 0.86
3 A1 647 528 28.21 9.13 0.32 0.48
4 E 2929 2392 8.12 39.23 0.75 0.86
4 E 2929 2392 8.12 39.23 0.75 0.86
5 E 1194 975 88.55 23.31 0.75 0.86
5 E 1194 975 88.55 23.31 0.75 0.86
6 E 797 650 64.88 8.11 0.75 0.86
6 E 797 650 64.88 8.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7255.2 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 5923.9 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/STO-3G
ABC
3.03511 0.21650 0.21650

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.006
Cl2 0.000 0.000 1.082
H3 0.000 1.355 -1.438
H4 1.174 -0.678 -1.438
H5 -1.174 -0.678 -1.438

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.08821.42251.42251.4225
Cl22.08822.86142.86142.8614
H31.42252.86142.34762.3476
H41.42252.86142.34762.3476
H51.42252.86142.34762.3476

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.672 Cl2 Si1 H4 107.672
Cl2 Si1 H5 107.672 H3 Si1 H4 111.209
H3 Si1 H5 111.209 H4 Si1 H5 111.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.784      
2 Cl -0.399      
3 H -0.128      
4 H -0.128      
5 H -0.128      


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 -3.061 3.061
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.228 0.000 0.000
y 0.000 -25.228 0.000
z 0.000 0.000 -26.262
Traceless
 xyz
x 0.517 0.000 0.000
y 0.000 0.517 0.000
z 0.000 0.000 -1.034
Polar
3z2-r2-2.069
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 1.393 0.000 0.000
y 0.000 1.393 0.000
z 0.000 0.000 2.870


<r2> (average value of r2) Å2
<r2> 61.764
(<r2>)1/2 7.859