Vibrational Frequencies calculated at M06-2X/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2304 |
2202 |
53.75 |
297.15 |
0.01 |
0.01 |
2 |
A1 |
955 |
913 |
251.36 |
1.88 |
0.48 |
0.65 |
3 |
A1 |
545 |
521 |
74.25 |
11.79 |
0.14 |
0.24 |
4 |
E |
2317 |
2215 |
89.31 |
64.62 |
0.75 |
0.86 |
4 |
E |
2317 |
2215 |
89.42 |
63.11 |
0.75 |
0.86 |
5 |
E |
964 |
921 |
55.71 |
6.25 |
0.75 |
0.86 |
5 |
E |
964 |
921 |
55.62 |
6.32 |
0.75 |
0.86 |
6 |
E |
663 |
633 |
22.75 |
2.63 |
0.75 |
0.86 |
6 |
E |
663 |
633 |
23.14 |
2.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5846.3 cm
-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 5587.3 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.626 |
|
|
|
2 |
Cl |
-0.213 |
|
|
|
3 |
H |
-0.137 |
|
|
|
4 |
H |
-0.137 |
|
|
|
5 |
H |
-0.137 |
|
|
|
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 |
-1.538 |
1.538 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.852 |
0.000 |
0.000 |
y |
0.000 |
-27.852 |
0.000 |
z |
0.000 |
0.000 |
-27.102 |
|
Traceless |
| x | y | z |
x |
-0.375 |
0.000 |
0.000 |
y |
0.000 |
-0.375 |
0.000 |
z |
0.000 |
0.000 |
0.750 |
|
Polar |
3z2-r2 | 1.500 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.689 |
0.000 |
0.000 |
y |
0.000 |
5.682 |
0.006 |
z |
0.000 |
0.006 |
7.256 |
<r2> (average value of r
2) Å
2
<r2> |
62.800 |
(<r2>)1/2 |
7.925 |