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All results from a given calculation for SiHCl3 (Trichlorosilane)

using model chemistry: B1B95/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-1670.966846
Energy at 298.15K-1670.968523
Nuclear repulsion energy337.936891
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 B1B95/6-31G*
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 2363 2243 84.86      
2 A1 500 474 33.71      
3 A1 253 240 11.84      
4 E 811 770 168.86      
4 E 811 770 169.03      
5 E 611 580 154.33      
5 E 611 580 154.39      
6 E 175 166 2.92      
6 E 175 166 2.92      

Unscaled Zero Point Vibrational Energy (zpe) 3155.1 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 2995.2 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 B1B95/6-31G*
ABC
0.08121 0.08121 0.04354

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.497
H2 0.000 0.000 1.965
Cl3 0.000 1.921 -0.175
Cl4 1.664 -0.961 -0.175
Cl5 -1.664 -0.961 -0.175

Atom - Atom Distances (Å)
  Si1 H2 Cl3 Cl4 Cl5
Si11.46782.03542.03542.0354
H21.46782.87602.87602.8760
Cl32.03542.87603.32753.3275
Cl42.03542.87603.32753.3275
Cl52.03542.87603.32753.3275

picture of Trichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 Cl3 109.292 H2 Si1 Cl4 109.292
H2 Si1 Cl5 109.292 Cl3 Si1 Cl4 109.649
Cl3 Si1 Cl5 109.649 Cl4 Si1 Cl5 109.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.543      
2 H -0.006      
3 Cl -0.179      
4 Cl -0.179      
5 Cl -0.179      


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 1.108 1.108
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -52.441 0.000 0.000
y 0.000 -52.441 0.000
z 0.000 0.000 -49.434
Traceless
 xyz
x -1.503 0.000 0.000
y 0.000 -1.503 0.000
z 0.000 0.000 3.007
Polar
3z2-r26.013
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 7.698 0.000 0.000
y 0.000 7.700 -0.000
z 0.000 -0.000 5.583


<r2> (average value of r2) Å2
<r2> 229.248
(<r2>)1/2 15.141