Vibrational Frequencies calculated at M06-2X/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' |
3580 |
3432 |
25.42 |
108.78 |
0.13 |
0.23 |
2 |
A' |
2238 |
2145 |
79.45 |
193.36 |
0.03 |
0.06 |
3 |
A' |
2198 |
2107 |
217.48 |
108.37 |
0.44 |
0.61 |
4 |
A' |
1651 |
1583 |
45.49 |
6.09 |
0.75 |
0.85 |
5 |
A' |
1034 |
991 |
267.44 |
30.14 |
0.75 |
0.86 |
6 |
A' |
905 |
867 |
97.96 |
25.43 |
0.62 |
0.77 |
7 |
A' |
874 |
838 |
47.80 |
15.95 |
0.62 |
0.77 |
8 |
A' |
744 |
713 |
68.30 |
20.34 |
0.69 |
0.82 |
9 |
A' |
484 |
464 |
342.50 |
1.48 |
0.32 |
0.48 |
10 |
A" |
3689 |
3536 |
28.77 |
70.13 |
0.75 |
0.86 |
11 |
A" |
2239 |
2147 |
165.12 |
81.20 |
0.75 |
0.86 |
12 |
A" |
1003 |
962 |
23.67 |
42.97 |
0.75 |
0.86 |
13 |
A" |
950 |
911 |
142.99 |
1.68 |
0.75 |
0.86 |
14 |
A" |
645 |
619 |
20.67 |
3.93 |
0.75 |
0.86 |
15 |
A" |
75i |
72i |
0.19 |
2.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11079.0 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 10621.4 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 M06-2X/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.751 |
|
|
|
2 |
N |
-0.945 |
|
|
|
3 |
H |
-0.162 |
|
|
|
4 |
H |
-0.132 |
|
|
|
5 |
H |
-0.132 |
|
|
|
6 |
H |
0.311 |
|
|
|
7 |
H |
0.311 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.183 |
1.235 |
0.000 |
1.248 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.184 |
0.684 |
0.000 |
y |
0.684 |
-19.503 |
0.000 |
z |
0.000 |
0.000 |
-20.622 |
|
Traceless |
| x | y | z |
x |
-4.121 |
0.684 |
0.000 |
y |
0.684 |
2.900 |
0.000 |
z |
0.000 |
0.000 |
1.221 |
|
Polar |
3z2-r2 | 2.442 |
x2-y2 | -4.681 |
xy | 0.684 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.367 |
-0.072 |
0.000 |
y |
-0.072 |
4.245 |
0.000 |
z |
0.000 |
0.000 |
3.918 |
<r2> (average value of r
2) Å
2
<r2> |
44.450 |
(<r2>)1/2 |
6.667 |