Vibrational Frequencies calculated at B3PW91/3-21G
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' |
3567 |
3428 |
20.87 |
|
|
|
2 |
A' |
2173 |
2089 |
93.69 |
|
|
|
3 |
A' |
2132 |
2050 |
236.41 |
|
|
|
4 |
A' |
1649 |
1585 |
41.19 |
|
|
|
5 |
A' |
1014 |
975 |
259.60 |
|
|
|
6 |
A' |
891 |
856 |
70.55 |
|
|
|
7 |
A' |
861 |
827 |
51.97 |
|
|
|
8 |
A' |
721 |
693 |
58.85 |
|
|
|
9 |
A' |
465 |
446 |
336.23 |
|
|
|
10 |
A" |
3675 |
3532 |
24.46 |
|
|
|
11 |
A" |
2180 |
2096 |
175.39 |
|
|
|
12 |
A" |
988 |
950 |
18.03 |
|
|
|
13 |
A" |
944 |
908 |
140.02 |
|
|
|
14 |
A" |
643 |
618 |
20.58 |
|
|
|
15 |
A" |
71i |
68i |
0.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10915.9 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 10492.4 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.745 |
|
|
|
2 |
N |
-0.940 |
|
|
|
3 |
H |
-0.164 |
|
|
|
4 |
H |
-0.136 |
|
|
|
5 |
H |
-0.136 |
|
|
|
6 |
H |
0.316 |
|
|
|
7 |
H |
0.316 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.208 |
1.429 |
0.000 |
1.444 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.282 |
0.757 |
0.000 |
y |
0.757 |
-19.530 |
0.000 |
z |
0.000 |
0.000 |
-20.702 |
|
Traceless |
| x | y | z |
x |
-4.166 |
0.757 |
0.000 |
y |
0.757 |
2.963 |
0.000 |
z |
0.000 |
0.000 |
1.204 |
|
Polar |
3z2-r2 | 2.408 |
x2-y2 | -4.753 |
xy | 0.757 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.412 |
-0.073 |
0.000 |
y |
-0.073 |
4.390 |
0.000 |
z |
0.000 |
0.000 |
3.938 |
<r2> (average value of r
2) Å
2
<r2> |
44.782 |
(<r2>)1/2 |
6.692 |