Vibrational Frequencies calculated at SVWN/6-31+G**
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' |
3535 |
3482 |
27.92 |
134.79 |
0.08 |
0.16 |
2 |
A' |
2183 |
2150 |
82.06 |
201.27 |
0.08 |
0.15 |
3 |
A' |
2129 |
2097 |
178.73 |
167.26 |
0.25 |
0.41 |
4 |
A' |
1514 |
1492 |
57.68 |
1.97 |
0.54 |
0.70 |
5 |
A' |
938 |
924 |
203.56 |
14.78 |
0.71 |
0.83 |
6 |
A' |
873 |
860 |
82.05 |
14.39 |
0.58 |
0.73 |
7 |
A' |
839 |
826 |
23.69 |
16.94 |
0.36 |
0.53 |
8 |
A' |
669 |
659 |
37.73 |
14.37 |
0.58 |
0.73 |
9 |
A' |
339 |
334 |
238.00 |
2.04 |
0.22 |
0.36 |
10 |
A" |
3641 |
3587 |
47.92 |
55.54 |
0.75 |
0.86 |
11 |
A" |
2195 |
2163 |
134.21 |
86.61 |
0.75 |
0.86 |
12 |
A" |
936 |
922 |
28.99 |
21.98 |
0.75 |
0.86 |
13 |
A" |
883 |
869 |
89.12 |
2.90 |
0.75 |
0.86 |
14 |
A" |
598 |
590 |
14.94 |
2.88 |
0.75 |
0.86 |
15 |
A" |
153 |
151 |
10.21 |
1.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10712.2 cm
-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 10552.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.424 |
|
|
|
2 |
N |
-0.909 |
|
|
|
3 |
H |
-0.066 |
|
|
|
4 |
H |
-0.051 |
|
|
|
5 |
H |
-0.051 |
|
|
|
6 |
H |
0.327 |
|
|
|
7 |
H |
0.327 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.670 |
1.043 |
0.000 |
1.240 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.496 |
1.835 |
0.000 |
y |
1.835 |
-20.181 |
0.000 |
z |
0.000 |
0.000 |
-20.545 |
|
Traceless |
| x | y | z |
x |
-4.133 |
1.835 |
0.000 |
y |
1.835 |
2.340 |
0.000 |
z |
0.000 |
0.000 |
1.793 |
|
Polar |
3z2-r2 | 3.587 |
x2-y2 | -4.315 |
xy | 1.835 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.140 |
-0.210 |
0.000 |
y |
-0.210 |
5.586 |
0.000 |
z |
0.000 |
0.000 |
4.912 |
<r2> (average value of r
2) Å
2
<r2> |
44.145 |
(<r2>)1/2 |
6.644 |