Vibrational Frequencies calculated at wB97X-D/CEP-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' |
3599 |
3599 |
9.93 |
112.36 |
0.12 |
0.22 |
2 |
A' |
2231 |
2231 |
94.96 |
146.56 |
0.10 |
0.18 |
3 |
A' |
2180 |
2180 |
211.31 |
115.72 |
0.34 |
0.50 |
4 |
A' |
1618 |
1618 |
53.11 |
6.37 |
0.65 |
0.79 |
5 |
A' |
982 |
982 |
201.85 |
13.27 |
0.74 |
0.85 |
6 |
A' |
921 |
921 |
95.29 |
14.02 |
0.74 |
0.85 |
7 |
A' |
822 |
822 |
40.58 |
10.70 |
0.54 |
0.71 |
8 |
A' |
707 |
707 |
79.72 |
15.43 |
0.53 |
0.69 |
9 |
A' |
435 |
435 |
254.72 |
0.64 |
0.04 |
0.08 |
10 |
A" |
3708 |
3708 |
17.13 |
67.46 |
0.75 |
0.86 |
11 |
A" |
2239 |
2239 |
174.50 |
89.87 |
0.75 |
0.86 |
12 |
A" |
979 |
979 |
66.45 |
16.20 |
0.75 |
0.86 |
13 |
A" |
934 |
934 |
49.74 |
7.93 |
0.75 |
0.86 |
14 |
A" |
623 |
623 |
27.74 |
1.14 |
0.75 |
0.86 |
15 |
A" |
183 |
183 |
23.43 |
0.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11081.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11081.0 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 wB97X-D/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.073 |
|
|
|
2 |
N |
-0.687 |
|
|
|
3 |
H |
-0.012 |
|
|
|
4 |
H |
0.009 |
|
|
|
5 |
H |
0.009 |
|
|
|
6 |
H |
0.304 |
|
|
|
7 |
H |
0.304 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.094 |
0.859 |
0.000 |
1.391 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.028 |
2.527 |
0.000 |
y |
2.527 |
-18.778 |
0.000 |
z |
0.000 |
0.000 |
-18.715 |
|
Traceless |
| x | y | z |
x |
-3.281 |
2.527 |
0.000 |
y |
2.527 |
1.593 |
0.000 |
z |
0.000 |
0.000 |
1.688 |
|
Polar |
3z2-r2 | 3.376 |
x2-y2 | -3.249 |
xy | 2.527 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.662 |
-0.080 |
0.000 |
y |
-0.080 |
4.418 |
0.000 |
z |
0.000 |
0.000 |
3.983 |
<r2> (average value of r
2) Å
2
<r2> |
37.205 |
(<r2>)1/2 |
6.100 |