Vibrational Frequencies calculated at B3LYP/6-311G**
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' |
3582 |
3463 |
19.04 |
114.43 |
0.13 |
0.23 |
2 |
A' |
2231 |
2157 |
80.29 |
210.34 |
0.06 |
0.11 |
3 |
A' |
2175 |
2103 |
208.10 |
141.63 |
0.32 |
0.49 |
4 |
A' |
1597 |
1544 |
44.55 |
3.66 |
0.74 |
0.85 |
5 |
A' |
1012 |
979 |
257.28 |
17.96 |
0.75 |
0.85 |
6 |
A' |
924 |
894 |
105.58 |
22.62 |
0.73 |
0.84 |
7 |
A' |
842 |
815 |
35.17 |
10.94 |
0.36 |
0.53 |
8 |
A' |
711 |
687 |
54.52 |
22.04 |
0.60 |
0.75 |
9 |
A' |
371 |
358 |
219.93 |
1.56 |
0.07 |
0.14 |
10 |
A" |
3670 |
3548 |
20.57 |
68.48 |
0.75 |
0.86 |
11 |
A" |
2233 |
2159 |
158.94 |
85.96 |
0.75 |
0.86 |
12 |
A" |
993 |
960 |
63.58 |
27.10 |
0.75 |
0.86 |
13 |
A" |
927 |
897 |
85.52 |
3.94 |
0.75 |
0.86 |
14 |
A" |
639 |
618 |
27.90 |
3.60 |
0.75 |
0.86 |
15 |
A" |
163 |
157 |
7.66 |
1.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11034.8 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 10668.5 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.742 |
|
|
|
2 |
N |
-0.730 |
|
|
|
3 |
H |
-0.172 |
|
|
|
4 |
H |
-0.151 |
|
|
|
5 |
H |
-0.151 |
|
|
|
6 |
H |
0.230 |
|
|
|
7 |
H |
0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.752 |
1.143 |
0.000 |
1.368 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.023 |
1.888 |
0.000 |
y |
1.888 |
-20.210 |
0.000 |
z |
0.000 |
0.000 |
-20.747 |
|
Traceless |
| x | y | z |
x |
-3.544 |
1.888 |
0.000 |
y |
1.888 |
2.175 |
0.000 |
z |
0.000 |
0.000 |
1.370 |
|
Polar |
3z2-r2 | 2.740 |
x2-y2 | -3.813 |
xy | 1.888 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.490 |
-0.106 |
0.000 |
y |
-0.106 |
4.943 |
0.000 |
z |
0.000 |
0.000 |
4.786 |
<r2> (average value of r
2) Å
2
<r2> |
44.019 |
(<r2>)1/2 |
6.635 |