Vibrational Frequencies calculated at BLYP/6-311G**
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' |
3471 |
3458 |
11.22 |
127.44 |
0.13 |
0.23 |
2 |
A' |
2174 |
2165 |
80.35 |
207.22 |
0.07 |
0.13 |
3 |
A' |
2110 |
2101 |
207.00 |
158.89 |
0.29 |
0.45 |
4 |
A' |
1561 |
1555 |
34.87 |
4.42 |
0.75 |
0.86 |
5 |
A' |
986 |
983 |
238.96 |
18.44 |
0.74 |
0.85 |
6 |
A' |
895 |
891 |
92.78 |
23.00 |
0.72 |
0.84 |
7 |
A' |
811 |
808 |
28.70 |
12.04 |
0.36 |
0.53 |
8 |
A' |
687 |
684 |
46.81 |
25.19 |
0.57 |
0.73 |
9 |
A' |
399 |
397 |
203.26 |
2.16 |
0.08 |
0.14 |
10 |
A" |
3554 |
3541 |
12.17 |
75.32 |
0.75 |
0.86 |
11 |
A" |
2179 |
2170 |
152.20 |
89.31 |
0.75 |
0.86 |
12 |
A" |
964 |
961 |
52.07 |
28.61 |
0.75 |
0.86 |
13 |
A" |
913 |
909 |
75.87 |
3.53 |
0.75 |
0.86 |
14 |
A" |
630 |
628 |
31.30 |
3.75 |
0.75 |
0.86 |
15 |
A" |
176 |
176 |
8.90 |
0.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10754.4 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 10712.4 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 BLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.682 |
|
|
|
2 |
N |
-0.686 |
|
|
|
3 |
H |
-0.161 |
|
|
|
4 |
H |
-0.139 |
|
|
|
5 |
H |
-0.139 |
|
|
|
6 |
H |
0.221 |
|
|
|
7 |
H |
0.221 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.854 |
1.122 |
0.000 |
1.410 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.127 |
2.100 |
0.000 |
y |
2.100 |
-20.516 |
0.000 |
z |
0.000 |
0.000 |
-20.958 |
|
Traceless |
| x | y | z |
x |
-3.390 |
2.100 |
0.000 |
y |
2.100 |
2.027 |
0.000 |
z |
0.000 |
0.000 |
1.363 |
|
Polar |
3z2-r2 | 2.727 |
x2-y2 | -3.611 |
xy | 2.100 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.673 |
-0.115 |
0.000 |
y |
-0.115 |
5.247 |
0.000 |
z |
0.000 |
0.000 |
4.975 |
<r2> (average value of r
2) Å
2
<r2> |
44.585 |
(<r2>)1/2 |
6.677 |