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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: B3LYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3LYP/6-311G**
 hartrees
Energy at 0K-751.587978
Energy at 298.15K 
HF Energy-751.587978
Nuclear repulsion energy85.451249
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 B3LYP/6-311G**
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 2258 2183 52.50 277.55 0.02 0.03
2 A1 959 927 307.85 19.37 0.66 0.79
3 A1 521 504 77.02 10.52 0.32 0.49
4 E 2273 2197 105.07 87.60 0.75 0.86
4 E 2273 2197 105.09 87.61 0.75 0.86
5 E 958 926 70.84 23.22 0.75 0.86
5 E 958 926 70.84 23.22 0.75 0.86
6 E 664 642 29.47 17.97 0.75 0.86
6 E 664 642 29.47 17.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5763.7 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5572.3 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 B3LYP/6-311G**
ABC
2.82468 0.21630 0.21630

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.001
Cl2 0.000 0.000 1.082
H3 0.000 1.405 -1.461
H4 1.217 -0.702 -1.461
H5 -1.217 -0.702 -1.461

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.08261.47841.47841.4784
Cl22.08262.90502.90502.9050
H31.47842.90502.43342.4334
H41.47842.90502.43342.4334
H51.47842.90502.43342.4334

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.134 Cl2 Si1 H4 108.134
Cl2 Si1 H5 108.134 H3 Si1 H4 110.775
H3 Si1 H5 110.775 H4 Si1 H5 110.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.650      
2 Cl -0.325      
3 H -0.108      
4 H -0.108      
5 H -0.108      


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 -1.933 1.933
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.264 0.000 0.000
y 0.000 -28.264 0.000
z 0.000 0.000 -27.833
Traceless
 xyz
x -0.216 0.000 0.000
y 0.000 -0.216 0.000
z 0.000 0.000 0.431
Polar
3z2-r20.862
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 4.473 0.000 0.000
y 0.000 4.473 0.000
z 0.000 0.000 6.042


<r2> (average value of r2) Å2
<r2> 63.805
(<r2>)1/2 7.988