Vibrational Frequencies calculated at mPW1PW91/6-31G
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' |
3675 |
3479 |
19.51 |
113.23 |
0.13 |
0.23 |
2 |
A' |
2177 |
2061 |
115.63 |
179.53 |
0.07 |
0.13 |
3 |
A' |
2139 |
2025 |
246.64 |
144.22 |
0.27 |
0.43 |
4 |
A' |
1654 |
1566 |
49.05 |
3.34 |
0.74 |
0.85 |
5 |
A' |
976 |
924 |
230.96 |
30.83 |
0.75 |
0.85 |
6 |
A' |
891 |
843 |
109.17 |
29.02 |
0.70 |
0.82 |
7 |
A' |
832 |
788 |
32.64 |
11.70 |
0.41 |
0.58 |
8 |
A' |
693 |
656 |
71.90 |
20.75 |
0.67 |
0.81 |
9 |
A' |
512 |
485 |
377.41 |
0.79 |
0.07 |
0.13 |
10 |
A" |
3800 |
3597 |
30.54 |
64.78 |
0.75 |
0.86 |
11 |
A" |
2193 |
2076 |
202.55 |
82.34 |
0.75 |
0.86 |
12 |
A" |
974 |
922 |
1.89 |
38.17 |
0.75 |
0.86 |
13 |
A" |
956 |
905 |
152.31 |
5.71 |
0.75 |
0.86 |
14 |
A" |
626 |
593 |
19.24 |
5.11 |
0.75 |
0.86 |
15 |
A" |
22 |
21 |
0.75 |
1.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11059.4 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 10468.8 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 mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.736 |
|
|
|
2 |
N |
-1.026 |
|
|
|
3 |
H |
-0.141 |
|
|
|
4 |
H |
-0.121 |
|
|
|
5 |
H |
-0.121 |
|
|
|
6 |
H |
0.336 |
|
|
|
7 |
H |
0.336 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.094 |
1.000 |
0.000 |
1.004 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.333 |
0.575 |
0.000 |
y |
0.575 |
-19.486 |
0.000 |
z |
0.000 |
0.000 |
-20.486 |
|
Traceless |
| x | y | z |
x |
-4.347 |
0.575 |
0.000 |
y |
0.575 |
2.923 |
0.000 |
z |
0.000 |
0.000 |
1.424 |
|
Polar |
3z2-r2 | 2.848 |
x2-y2 | -4.846 |
xy | 0.575 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.727 |
-0.110 |
0.000 |
y |
-0.110 |
4.470 |
0.000 |
z |
0.000 |
0.000 |
4.165 |
<r2> (average value of r
2) Å
2
<r2> |
44.916 |
(<r2>)1/2 |
6.702 |