Vibrational Frequencies calculated at BLYP/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' |
3475 |
3457 |
10.77 |
131.70 |
0.09 |
0.17 |
2 |
A' |
2183 |
2171 |
95.81 |
194.78 |
0.08 |
0.15 |
3 |
A' |
2121 |
2110 |
212.46 |
160.34 |
0.27 |
0.43 |
4 |
A' |
1556 |
1548 |
40.68 |
2.09 |
0.44 |
0.61 |
5 |
A' |
968 |
963 |
225.94 |
14.03 |
0.74 |
0.85 |
6 |
A' |
905 |
900 |
89.82 |
13.90 |
0.71 |
0.83 |
7 |
A' |
794 |
790 |
48.22 |
15.05 |
0.22 |
0.36 |
8 |
A' |
676 |
672 |
43.97 |
16.19 |
0.53 |
0.69 |
9 |
A' |
397 |
395 |
215.39 |
2.55 |
0.21 |
0.34 |
10 |
A" |
3569 |
3550 |
20.62 |
60.44 |
0.75 |
0.86 |
11 |
A" |
2192 |
2180 |
168.87 |
83.67 |
0.75 |
0.86 |
12 |
A" |
963 |
958 |
54.56 |
19.08 |
0.75 |
0.86 |
13 |
A" |
909 |
904 |
66.49 |
4.14 |
0.75 |
0.86 |
14 |
A" |
615 |
611 |
23.66 |
3.43 |
0.75 |
0.86 |
15 |
A" |
175 |
174 |
13.94 |
0.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10748.0 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 10691.0 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.585 |
|
|
|
2 |
N |
-0.886 |
|
|
|
3 |
H |
-0.103 |
|
|
|
4 |
H |
-0.091 |
|
|
|
5 |
H |
-0.091 |
|
|
|
6 |
H |
0.293 |
|
|
|
7 |
H |
0.293 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.841 |
0.802 |
0.000 |
1.162 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.530 |
2.210 |
0.000 |
y |
2.210 |
-20.895 |
0.000 |
z |
0.000 |
0.000 |
-20.888 |
|
Traceless |
| x | y | z |
x |
-3.639 |
2.210 |
0.000 |
y |
2.210 |
1.814 |
0.000 |
z |
0.000 |
0.000 |
1.825 |
|
Polar |
3z2-r2 | 3.649 |
x2-y2 | -3.635 |
xy | 2.210 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.114 |
-0.229 |
0.000 |
y |
-0.229 |
5.650 |
0.000 |
z |
0.000 |
0.000 |
4.867 |
<r2> (average value of r
2) Å
2
<r2> |
44.939 |
(<r2>)1/2 |
6.704 |