Vibrational Frequencies calculated at M06-2X/6-31G
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 |
2215 |
2215 |
39.36 |
|
|
|
2 |
A1 |
891 |
891 |
164.74 |
|
|
|
3 |
A1 |
864 |
864 |
56.93 |
|
|
|
4 |
A1 |
409 |
409 |
10.59 |
|
|
|
5 |
A1 |
279 |
279 |
9.98 |
|
|
|
6 |
A2 |
186 |
186 |
0.00 |
|
|
|
7 |
E |
2250 |
2250 |
77.55 |
|
|
|
7 |
E |
2250 |
2250 |
77.79 |
|
|
|
8 |
E |
923 |
923 |
52.45 |
|
|
|
8 |
E |
923 |
923 |
52.37 |
|
|
|
9 |
E |
737 |
737 |
39.46 |
|
|
|
9 |
E |
736 |
736 |
39.07 |
|
|
|
10 |
E |
599 |
599 |
80.24 |
|
|
|
10 |
E |
598 |
598 |
80.57 |
|
|
|
11 |
E |
265 |
265 |
0.31 |
|
|
|
11 |
E |
265 |
265 |
0.32 |
|
|
|
12 |
E |
173 |
173 |
0.01 |
|
|
|
12 |
E |
173 |
173 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7366.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7366.2 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.639 |
|
|
|
2 |
C |
-0.769 |
|
|
|
3 |
H |
-0.070 |
|
|
|
4 |
H |
-0.070 |
|
|
|
5 |
H |
-0.070 |
|
|
|
6 |
Cl |
0.113 |
|
|
|
7 |
Cl |
0.113 |
|
|
|
8 |
Cl |
0.113 |
|
|
|
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 |
2.497 |
2.497 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.762 |
0.000 |
0.000 |
y |
0.000 |
-60.762 |
0.000 |
z |
0.000 |
0.000 |
-55.638 |
|
Traceless |
| x | y | z |
x |
-2.562 |
0.000 |
0.000 |
y |
0.000 |
-2.562 |
0.000 |
z |
0.000 |
0.000 |
5.125 |
|
Polar |
3z2-r2 | 10.249 |
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 |
9.675 |
0.000 |
0.000 |
y |
0.000 |
9.680 |
-0.002 |
z |
0.000 |
-0.002 |
7.834 |
<r2> (average value of r
2) Å
2
<r2> |
285.838 |
(<r2>)1/2 |
16.907 |