Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVTZ
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' |
3481 |
3442 |
14.38 |
147.33 |
0.07 |
0.14 |
2 |
A' |
2163 |
2139 |
72.25 |
241.29 |
0.06 |
0.11 |
3 |
A' |
2106 |
2083 |
159.76 |
178.55 |
0.19 |
0.32 |
4 |
A' |
1536 |
1519 |
29.90 |
1.72 |
0.68 |
0.81 |
5 |
A' |
939 |
929 |
178.04 |
2.88 |
0.74 |
0.85 |
6 |
A' |
886 |
876 |
77.27 |
6.19 |
0.69 |
0.81 |
7 |
A' |
808 |
799 |
33.37 |
17.15 |
0.14 |
0.25 |
8 |
A' |
669 |
662 |
46.13 |
6.84 |
0.48 |
0.65 |
9 |
A' |
427 |
422 |
153.62 |
0.32 |
0.55 |
0.71 |
10 |
A" |
3567 |
3527 |
20.81 |
56.21 |
0.75 |
0.86 |
11 |
A" |
2172 |
2148 |
122.85 |
69.38 |
0.75 |
0.86 |
12 |
A" |
937 |
926 |
39.51 |
8.80 |
0.75 |
0.86 |
13 |
A" |
903 |
893 |
45.89 |
0.69 |
0.75 |
0.86 |
14 |
A" |
608 |
601 |
26.48 |
1.32 |
0.75 |
0.86 |
15 |
A" |
181 |
179 |
11.59 |
0.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10691.1 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 10571.4 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 PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.648 |
|
|
|
2 |
N |
-0.258 |
|
|
|
3 |
H |
-0.197 |
|
|
|
4 |
H |
-0.165 |
|
|
|
5 |
H |
-0.165 |
|
|
|
6 |
H |
0.069 |
|
|
|
7 |
H |
0.069 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.832 |
0.905 |
0.000 |
1.230 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.010 |
2.178 |
0.000 |
y |
2.178 |
-21.016 |
0.000 |
z |
0.000 |
0.000 |
-20.877 |
|
Traceless |
| x | y | z |
x |
-3.064 |
2.178 |
0.000 |
y |
2.178 |
1.428 |
0.000 |
z |
0.000 |
0.000 |
1.636 |
|
Polar |
3z2-r2 | 3.272 |
x2-y2 | -2.994 |
xy | 2.178 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.010 |
-0.150 |
0.000 |
y |
-0.150 |
6.662 |
0.000 |
z |
0.000 |
0.000 |
5.885 |
<r2> (average value of r
2) Å
2
<r2> |
44.535 |
(<r2>)1/2 |
6.673 |