Vibrational Frequencies calculated at PBEPBE/daug-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' |
3480 |
3480 |
14.41 |
148.35 |
0.07 |
0.13 |
2 |
A' |
2164 |
2164 |
72.21 |
242.07 |
0.06 |
0.11 |
3 |
A' |
2107 |
2107 |
159.57 |
179.03 |
0.19 |
0.32 |
4 |
A' |
1536 |
1536 |
30.02 |
1.70 |
0.68 |
0.81 |
5 |
A' |
939 |
939 |
179.51 |
2.78 |
0.75 |
0.86 |
6 |
A' |
886 |
886 |
76.71 |
6.27 |
0.68 |
0.81 |
7 |
A' |
808 |
808 |
33.07 |
17.35 |
0.14 |
0.24 |
8 |
A' |
669 |
669 |
45.67 |
6.66 |
0.49 |
0.65 |
9 |
A' |
425 |
425 |
154.34 |
0.34 |
0.65 |
0.79 |
10 |
A" |
3566 |
3566 |
20.74 |
56.49 |
0.75 |
0.86 |
11 |
A" |
2173 |
2173 |
122.96 |
69.47 |
0.75 |
0.86 |
12 |
A" |
936 |
936 |
38.96 |
8.78 |
0.75 |
0.86 |
13 |
A" |
903 |
903 |
46.67 |
0.65 |
0.75 |
0.86 |
14 |
A" |
608 |
608 |
26.49 |
1.30 |
0.75 |
0.86 |
15 |
A" |
181 |
181 |
11.59 |
0.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10690.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10690.3 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 PBEPBE/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.015 |
|
|
|
2 |
N |
-0.177 |
|
|
|
3 |
H |
-0.359 |
|
|
|
4 |
H |
-0.409 |
|
|
|
5 |
H |
-0.409 |
|
|
|
6 |
H |
0.170 |
|
|
|
7 |
H |
0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.830 |
0.908 |
0.000 |
1.230 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.011 |
2.176 |
0.000 |
y |
2.176 |
-21.011 |
0.000 |
z |
0.000 |
0.000 |
-20.873 |
|
Traceless |
| x | y | z |
x |
-3.069 |
2.176 |
0.000 |
y |
2.176 |
1.431 |
0.000 |
z |
0.000 |
0.000 |
1.638 |
|
Polar |
3z2-r2 | 3.276 |
x2-y2 | -3.000 |
xy | 2.176 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.028 |
-0.155 |
0.000 |
y |
-0.155 |
6.672 |
0.000 |
z |
0.000 |
0.000 |
5.894 |
<r2> (average value of r
2) Å
2
<r2> |
44.530 |
(<r2>)1/2 |
6.673 |