Vibrational Frequencies calculated at B97D3/6-311G**
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' |
3515 |
3465 |
11.97 |
122.59 |
0.13 |
0.23 |
2 |
A' |
2181 |
2150 |
84.41 |
207.66 |
0.07 |
0.13 |
3 |
A' |
2114 |
2083 |
211.72 |
159.84 |
0.29 |
0.45 |
4 |
A' |
1573 |
1551 |
36.65 |
4.17 |
0.75 |
0.86 |
5 |
A' |
989 |
975 |
239.30 |
18.05 |
0.74 |
0.85 |
6 |
A' |
900 |
887 |
94.78 |
22.72 |
0.73 |
0.84 |
7 |
A' |
817 |
805 |
28.82 |
11.59 |
0.37 |
0.54 |
8 |
A' |
691 |
681 |
51.69 |
24.61 |
0.57 |
0.72 |
9 |
A' |
404 |
398 |
204.04 |
1.95 |
0.08 |
0.15 |
10 |
A" |
3606 |
3554 |
13.54 |
71.25 |
0.75 |
0.86 |
11 |
A" |
2186 |
2155 |
158.13 |
89.47 |
0.75 |
0.86 |
12 |
A" |
968 |
954 |
54.99 |
27.93 |
0.75 |
0.86 |
13 |
A" |
920 |
907 |
72.29 |
3.93 |
0.75 |
0.86 |
14 |
A" |
632 |
623 |
32.52 |
3.64 |
0.75 |
0.86 |
15 |
A" |
177 |
175 |
10.36 |
0.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10836.7 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 10681.7 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.670 |
|
|
|
2 |
N |
-0.712 |
|
|
|
3 |
H |
-0.155 |
|
|
|
4 |
H |
-0.132 |
|
|
|
5 |
H |
-0.132 |
|
|
|
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 |
|
0.874 |
1.097 |
0.000 |
1.403 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.855 |
2.153 |
0.000 |
y |
2.153 |
-20.331 |
0.000 |
z |
0.000 |
0.000 |
-20.692 |
|
Traceless |
| x | y | z |
x |
-3.343 |
2.153 |
0.000 |
y |
2.153 |
1.943 |
0.000 |
z |
0.000 |
0.000 |
1.400 |
|
Polar |
3z2-r2 | 2.801 |
x2-y2 | -3.524 |
xy | 2.153 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.642 |
-0.122 |
0.000 |
y |
-0.122 |
5.156 |
0.000 |
z |
0.000 |
0.000 |
4.921 |
<r2> (average value of r
2) Å
2
<r2> |
44.230 |
(<r2>)1/2 |
6.651 |