Vibrational Frequencies calculated at wB97X-D/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' |
3583 |
3396 |
24.00 |
97.99 |
0.13 |
0.23 |
2 |
A' |
2325 |
2204 |
88.29 |
154.15 |
0.02 |
0.05 |
3 |
A' |
2289 |
2170 |
233.04 |
69.27 |
0.54 |
0.70 |
4 |
A' |
1660 |
1574 |
60.10 |
7.48 |
0.72 |
0.83 |
5 |
A' |
1052 |
997 |
288.03 |
19.25 |
0.71 |
0.83 |
6 |
A' |
932 |
883 |
97.74 |
19.09 |
0.63 |
0.77 |
7 |
A' |
897 |
850 |
50.60 |
12.34 |
0.57 |
0.73 |
8 |
A' |
747 |
708 |
64.73 |
14.94 |
0.69 |
0.82 |
9 |
A' |
499 |
473 |
303.72 |
1.24 |
0.42 |
0.59 |
10 |
A" |
3681 |
3489 |
29.96 |
66.29 |
0.75 |
0.86 |
11 |
A" |
2322 |
2201 |
190.27 |
60.80 |
0.75 |
0.86 |
12 |
A" |
1019 |
966 |
55.42 |
28.03 |
0.75 |
0.86 |
13 |
A" |
951 |
901 |
129.59 |
2.19 |
0.75 |
0.86 |
14 |
A" |
641 |
608 |
11.11 |
2.60 |
0.75 |
0.86 |
15 |
A" |
57i |
54i |
0.14 |
2.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11271.3 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 10682.9 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.536 |
|
|
|
2 |
N |
-0.853 |
|
|
|
3 |
H |
-0.121 |
|
|
|
4 |
H |
-0.099 |
|
|
|
5 |
H |
-0.099 |
|
|
|
6 |
H |
0.318 |
|
|
|
7 |
H |
0.318 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.185 |
1.761 |
0.000 |
1.771 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.717 |
0.644 |
0.000 |
y |
0.644 |
-18.862 |
0.000 |
z |
0.000 |
0.000 |
-20.268 |
|
Traceless |
| x | y | z |
x |
-4.152 |
0.644 |
0.000 |
y |
0.644 |
3.131 |
0.000 |
z |
0.000 |
0.000 |
1.021 |
|
Polar |
3z2-r2 | 2.042 |
x2-y2 | -4.855 |
xy | 0.644 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.267 |
-0.032 |
0.000 |
y |
-0.032 |
4.157 |
0.000 |
z |
0.000 |
0.000 |
3.821 |
<r2> (average value of r
2) Å
2
<r2> |
43.509 |
(<r2>)1/2 |
6.596 |