Vibrational Frequencies calculated at M06-2X/Def2TZVPP
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' |
3610 |
3610 |
29.51 |
111.98 |
0.09 |
0.17 |
2 |
A' |
2286 |
2286 |
70.84 |
217.46 |
0.04 |
0.08 |
3 |
A' |
2244 |
2244 |
172.68 |
114.54 |
0.31 |
0.47 |
4 |
A' |
1582 |
1582 |
45.85 |
2.51 |
0.73 |
0.85 |
5 |
A' |
1005 |
1005 |
213.60 |
5.67 |
0.73 |
0.84 |
6 |
A' |
946 |
946 |
96.78 |
9.37 |
0.74 |
0.85 |
7 |
A' |
862 |
862 |
46.95 |
10.28 |
0.24 |
0.39 |
8 |
A' |
719 |
719 |
53.40 |
8.86 |
0.62 |
0.76 |
9 |
A' |
361 |
361 |
192.20 |
1.19 |
0.01 |
0.02 |
10 |
A" |
3701 |
3701 |
35.10 |
54.66 |
0.75 |
0.86 |
11 |
A" |
2288 |
2288 |
140.41 |
64.49 |
0.75 |
0.86 |
12 |
A" |
1001 |
1001 |
58.21 |
11.65 |
0.75 |
0.86 |
13 |
A" |
911 |
911 |
67.16 |
2.52 |
0.75 |
0.86 |
14 |
A" |
628 |
628 |
19.48 |
1.31 |
0.75 |
0.86 |
15 |
A" |
155 |
155 |
9.10 |
0.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11149.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11149.0 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.374 |
|
|
|
2 |
N |
-0.479 |
|
|
|
3 |
H |
-0.087 |
|
|
|
4 |
H |
-0.065 |
|
|
|
5 |
H |
-0.065 |
|
|
|
6 |
H |
0.161 |
|
|
|
7 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.694 |
1.018 |
0.000 |
1.232 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.833 |
1.807 |
0.000 |
y |
1.807 |
-20.245 |
0.000 |
z |
0.000 |
0.000 |
-20.568 |
|
Traceless |
| x | y | z |
x |
-3.426 |
1.807 |
0.000 |
y |
1.807 |
1.955 |
0.000 |
z |
0.000 |
0.000 |
1.471 |
|
Polar |
3z2-r2 | 2.942 |
x2-y2 | -3.587 |
xy | 1.807 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.887 |
-0.069 |
0.000 |
y |
-0.069 |
5.445 |
0.000 |
z |
0.000 |
0.000 |
5.062 |
<r2> (average value of r
2) Å
2
<r2> |
43.548 |
(<r2>)1/2 |
6.599 |