Vibrational Frequencies calculated at SVWN/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' |
3503 |
3469 |
28.22 |
131.29 |
0.09 |
0.17 |
2 |
A' |
2168 |
2147 |
63.56 |
212.80 |
0.07 |
0.13 |
3 |
A' |
2113 |
2093 |
145.81 |
164.64 |
0.22 |
0.36 |
4 |
A' |
1505 |
1490 |
39.64 |
3.57 |
0.74 |
0.85 |
5 |
A' |
936 |
927 |
177.35 |
6.64 |
0.75 |
0.86 |
6 |
A' |
872 |
864 |
71.34 |
13.31 |
0.61 |
0.76 |
7 |
A' |
843 |
835 |
12.47 |
13.37 |
0.38 |
0.55 |
8 |
A' |
672 |
666 |
46.18 |
13.35 |
0.57 |
0.73 |
9 |
A' |
391 |
388 |
179.36 |
1.23 |
0.07 |
0.14 |
10 |
A" |
3599 |
3564 |
34.52 |
62.41 |
0.75 |
0.86 |
11 |
A" |
2179 |
2158 |
105.31 |
79.52 |
0.75 |
0.86 |
12 |
A" |
929 |
920 |
25.13 |
17.66 |
0.75 |
0.86 |
13 |
A" |
885 |
877 |
64.81 |
1.30 |
0.75 |
0.86 |
14 |
A" |
606 |
600 |
22.83 |
1.74 |
0.75 |
0.86 |
15 |
A" |
175 |
173 |
11.44 |
0.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10687.4 cm
-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 10583.8 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 SVWN/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.056 |
|
|
|
2 |
N |
-0.334 |
|
|
|
3 |
H |
-0.033 |
|
|
|
4 |
H |
0.003 |
|
|
|
5 |
H |
0.003 |
|
|
|
6 |
H |
0.153 |
|
|
|
7 |
H |
0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.750 |
1.216 |
0.000 |
1.429 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.889 |
2.001 |
0.000 |
y |
2.001 |
-20.305 |
0.000 |
z |
0.000 |
0.000 |
-20.690 |
|
Traceless |
| x | y | z |
x |
-3.392 |
2.001 |
0.000 |
y |
2.001 |
1.985 |
0.000 |
z |
0.000 |
0.000 |
1.406 |
|
Polar |
3z2-r2 | 2.813 |
x2-y2 | -3.585 |
xy | 2.001 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.290 |
-0.085 |
0.000 |
y |
-0.085 |
5.858 |
0.000 |
z |
0.000 |
0.000 |
5.482 |
<r2> (average value of r
2) Å
2
<r2> |
43.791 |
(<r2>)1/2 |
6.617 |