Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
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' |
3578 |
3460 |
19.75 |
121.96 |
0.08 |
0.15 |
2 |
A' |
2229 |
2156 |
75.97 |
227.07 |
0.05 |
0.09 |
3 |
A' |
2177 |
2106 |
177.24 |
134.19 |
0.27 |
0.43 |
4 |
A' |
1588 |
1536 |
40.74 |
1.64 |
0.57 |
0.73 |
5 |
A' |
993 |
961 |
210.31 |
3.48 |
0.71 |
0.83 |
6 |
A' |
935 |
904 |
88.39 |
7.09 |
0.73 |
0.85 |
7 |
A' |
838 |
810 |
47.46 |
13.68 |
0.16 |
0.28 |
8 |
A' |
704 |
681 |
45.27 |
6.72 |
0.58 |
0.74 |
9 |
A' |
374 |
361 |
179.37 |
0.95 |
0.26 |
0.41 |
10 |
A" |
3663 |
3542 |
27.50 |
53.22 |
0.75 |
0.86 |
11 |
A" |
2232 |
2158 |
143.13 |
67.02 |
0.75 |
0.86 |
12 |
A" |
988 |
956 |
54.55 |
9.91 |
0.75 |
0.86 |
13 |
A" |
914 |
884 |
62.59 |
1.38 |
0.75 |
0.86 |
14 |
A" |
629 |
608 |
20.70 |
1.27 |
0.75 |
0.86 |
15 |
A" |
170 |
164 |
7.81 |
0.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11006.6 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 10643.4 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.553 |
|
|
|
2 |
N |
-0.645 |
|
|
|
3 |
H |
-0.094 |
|
|
|
4 |
H |
-0.084 |
|
|
|
5 |
H |
-0.084 |
|
|
|
6 |
H |
0.177 |
|
|
|
7 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.688 |
1.020 |
0.000 |
1.230 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.131 |
1.820 |
0.000 |
y |
1.820 |
-20.599 |
0.000 |
z |
0.000 |
0.000 |
-20.771 |
|
Traceless |
| x | y | z |
x |
-3.446 |
1.820 |
0.000 |
y |
1.820 |
1.853 |
0.000 |
z |
0.000 |
0.000 |
1.593 |
|
Polar |
3z2-r2 | 3.187 |
x2-y2 | -3.532 |
xy | 1.820 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.485 |
-0.138 |
0.000 |
y |
-0.138 |
5.987 |
0.000 |
z |
0.000 |
0.000 |
5.338 |
<r2> (average value of r
2) Å
2
<r2> |
43.914 |
(<r2>)1/2 |
6.627 |