Vibrational Frequencies calculated at PBE1PBE/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' |
3600 |
3422 |
18.83 |
110.02 |
0.12 |
0.21 |
2 |
A' |
2263 |
2150 |
96.96 |
151.68 |
0.07 |
0.13 |
3 |
A' |
2204 |
2095 |
229.05 |
115.14 |
0.28 |
0.44 |
4 |
A' |
1634 |
1552 |
46.55 |
5.56 |
0.75 |
0.85 |
5 |
A' |
1001 |
952 |
239.08 |
18.84 |
0.74 |
0.85 |
6 |
A' |
916 |
871 |
106.86 |
18.43 |
0.71 |
0.83 |
7 |
A' |
843 |
801 |
18.41 |
11.82 |
0.41 |
0.58 |
8 |
A' |
708 |
673 |
73.57 |
18.00 |
0.50 |
0.67 |
9 |
A' |
453 |
431 |
238.61 |
2.55 |
0.17 |
0.29 |
10 |
A" |
3697 |
3514 |
22.85 |
68.28 |
0.75 |
0.86 |
11 |
A" |
2269 |
2156 |
188.83 |
69.02 |
0.75 |
0.86 |
12 |
A" |
985 |
936 |
61.23 |
24.45 |
0.75 |
0.86 |
13 |
A" |
944 |
898 |
68.64 |
4.04 |
0.75 |
0.86 |
14 |
A" |
636 |
604 |
33.57 |
2.72 |
0.75 |
0.86 |
15 |
A" |
195 |
185 |
16.26 |
0.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11175.1 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 10619.7 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.468 |
|
|
|
2 |
N |
-0.909 |
|
|
|
3 |
H |
-0.100 |
|
|
|
4 |
H |
-0.076 |
|
|
|
5 |
H |
-0.076 |
|
|
|
6 |
H |
0.347 |
|
|
|
7 |
H |
0.347 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.017 |
1.073 |
0.000 |
1.478 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.406 |
2.360 |
0.000 |
y |
2.360 |
-19.941 |
0.000 |
z |
0.000 |
0.000 |
-20.287 |
|
Traceless |
| x | y | z |
x |
-3.292 |
2.360 |
0.000 |
y |
2.360 |
1.905 |
0.000 |
z |
0.000 |
0.000 |
1.387 |
|
Polar |
3z2-r2 | 2.775 |
x2-y2 | -3.465 |
xy | 2.360 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.819 |
-0.028 |
0.000 |
y |
-0.028 |
4.507 |
0.000 |
z |
0.000 |
0.000 |
4.150 |
<r2> (average value of r
2) Å
2
<r2> |
43.723 |
(<r2>)1/2 |
6.612 |