Vibrational Frequencies calculated at B3LYP/6-31G**
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' |
3579 |
3439 |
15.05 |
116.01 |
0.11 |
0.20 |
2 |
A' |
2239 |
2151 |
90.53 |
151.93 |
0.06 |
0.12 |
3 |
A' |
2181 |
2096 |
220.47 |
109.73 |
0.30 |
0.46 |
4 |
A' |
1600 |
1537 |
39.24 |
6.15 |
0.74 |
0.85 |
5 |
A' |
1014 |
975 |
240.83 |
17.59 |
0.74 |
0.85 |
6 |
A' |
925 |
889 |
104.86 |
17.22 |
0.72 |
0.83 |
7 |
A' |
836 |
803 |
26.95 |
11.36 |
0.36 |
0.53 |
8 |
A' |
712 |
684 |
60.95 |
17.66 |
0.51 |
0.68 |
9 |
A' |
425 |
408 |
226.42 |
2.62 |
0.17 |
0.30 |
10 |
A" |
3675 |
3531 |
17.59 |
70.14 |
0.75 |
0.86 |
11 |
A" |
2243 |
2156 |
179.79 |
67.91 |
0.75 |
0.86 |
12 |
A" |
995 |
956 |
60.13 |
22.93 |
0.75 |
0.86 |
13 |
A" |
935 |
898 |
72.10 |
3.76 |
0.75 |
0.86 |
14 |
A" |
640 |
615 |
28.99 |
2.41 |
0.75 |
0.86 |
15 |
A" |
190 |
183 |
13.19 |
1.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11094.4 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 10659.5 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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.551 |
|
|
|
2 |
N |
-0.729 |
|
|
|
3 |
H |
-0.128 |
|
|
|
4 |
H |
-0.106 |
|
|
|
5 |
H |
-0.106 |
|
|
|
6 |
H |
0.259 |
|
|
|
7 |
H |
0.259 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.926 |
1.066 |
0.000 |
1.412 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.380 |
2.163 |
0.000 |
y |
2.163 |
-19.931 |
0.000 |
z |
0.000 |
0.000 |
-20.359 |
|
Traceless |
| x | y | z |
x |
-3.235 |
2.163 |
0.000 |
y |
2.163 |
1.938 |
0.000 |
z |
0.000 |
0.000 |
1.297 |
|
Polar |
3z2-r2 | 2.593 |
x2-y2 | -3.449 |
xy | 2.163 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.841 |
-0.004 |
0.000 |
y |
-0.004 |
4.612 |
0.000 |
z |
0.000 |
0.000 |
4.204 |
<r2> (average value of r
2) Å
2
<r2> |
43.787 |
(<r2>)1/2 |
6.617 |