Vibrational Frequencies calculated at B97D3/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1870 |
1839 |
319.92 |
193.01 |
0.47 |
0.64 |
2 |
A' |
740 |
728 |
36.99 |
29.61 |
0.75 |
0.86 |
3 |
A' |
418 |
410 |
58.99 |
29.21 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 1514.1 cm
-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 1488.4 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.504 |
|
|
|
2 |
Cl |
-0.371 |
|
|
|
3 |
H |
-0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.452 |
2.324 |
0.000 |
2.368 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.138 |
-1.007 |
0.000 |
y |
-1.007 |
-27.936 |
0.000 |
z |
0.000 |
0.000 |
-24.469 |
|
Traceless |
| x | y | z |
x |
-2.935 |
-1.007 |
0.000 |
y |
-1.007 |
-1.133 |
0.000 |
z |
0.000 |
0.000 |
4.068 |
|
Polar |
3z2-r2 | 8.136 |
x2-y2 | -1.202 |
xy | -1.007 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.193 |
-0.366 |
0.000 |
y |
-0.366 |
8.063 |
0.000 |
z |
0.000 |
0.000 |
3.385 |
<r2> (average value of r
2) Å
2
<r2> |
60.139 |
(<r2>)1/2 |
7.755 |