Vibrational Frequencies calculated at wB97X-D/6-31+G**
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' |
3644 |
3470 |
22.08 |
113.49 |
0.09 |
0.17 |
2 |
A' |
2273 |
2165 |
87.90 |
215.72 |
0.03 |
0.06 |
3 |
A' |
2244 |
2137 |
240.95 |
110.19 |
0.48 |
0.65 |
4 |
A' |
1599 |
1523 |
56.61 |
1.98 |
0.50 |
0.67 |
5 |
A' |
999 |
951 |
245.57 |
15.65 |
0.74 |
0.85 |
6 |
A' |
938 |
893 |
108.00 |
15.85 |
0.72 |
0.84 |
7 |
A' |
842 |
802 |
53.86 |
12.38 |
0.24 |
0.38 |
8 |
A' |
708 |
675 |
57.01 |
13.44 |
0.59 |
0.74 |
9 |
A' |
343 |
327 |
246.60 |
1.42 |
0.14 |
0.25 |
10 |
A" |
3749 |
3570 |
37.89 |
52.74 |
0.75 |
0.86 |
11 |
A" |
2274 |
2165 |
191.24 |
76.79 |
0.75 |
0.86 |
12 |
A" |
998 |
951 |
67.73 |
20.41 |
0.75 |
0.86 |
13 |
A" |
926 |
882 |
85.88 |
3.99 |
0.75 |
0.86 |
14 |
A" |
625 |
595 |
20.48 |
2.98 |
0.75 |
0.86 |
15 |
A" |
150 |
143 |
10.70 |
0.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11155.9 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 10623.8 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.669 |
|
|
|
2 |
N |
-0.940 |
|
|
|
3 |
H |
-0.131 |
|
|
|
4 |
H |
-0.116 |
|
|
|
5 |
H |
-0.116 |
|
|
|
6 |
H |
0.317 |
|
|
|
7 |
H |
0.317 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.703 |
0.948 |
0.000 |
1.180 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.216 |
1.866 |
0.000 |
y |
1.866 |
-20.139 |
0.000 |
z |
0.000 |
0.000 |
-20.443 |
|
Traceless |
| x | y | z |
x |
-3.925 |
1.866 |
0.000 |
y |
1.866 |
2.190 |
0.000 |
z |
0.000 |
0.000 |
1.735 |
|
Polar |
3z2-r2 | 3.470 |
x2-y2 | -4.077 |
xy | 1.866 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.737 |
-0.179 |
0.000 |
y |
-0.179 |
5.073 |
0.000 |
z |
0.000 |
0.000 |
4.588 |
<r2> (average value of r
2) Å
2
<r2> |
44.008 |
(<r2>)1/2 |
6.634 |