Vibrational Frequencies calculated at PBEPBE/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' |
3464 |
3433 |
17.56 |
118.85 |
0.13 |
0.22 |
2 |
A' |
2116 |
2097 |
88.97 |
161.82 |
0.05 |
0.09 |
3 |
A' |
2065 |
2046 |
224.19 |
121.99 |
0.32 |
0.49 |
4 |
A' |
1602 |
1588 |
33.47 |
8.10 |
0.71 |
0.83 |
5 |
A' |
983 |
975 |
223.89 |
28.14 |
0.74 |
0.85 |
6 |
A' |
864 |
856 |
36.73 |
19.64 |
0.45 |
0.62 |
7 |
A' |
826 |
819 |
53.92 |
21.71 |
0.75 |
0.85 |
8 |
A' |
696 |
690 |
36.22 |
21.85 |
0.68 |
0.81 |
9 |
A' |
408 |
404 |
317.89 |
1.65 |
0.03 |
0.06 |
10 |
A" |
3572 |
3540 |
18.86 |
72.97 |
0.75 |
0.86 |
11 |
A" |
2129 |
2109 |
154.91 |
75.20 |
0.75 |
0.86 |
12 |
A" |
958 |
949 |
7.54 |
40.58 |
0.75 |
0.86 |
13 |
A" |
915 |
907 |
124.53 |
2.56 |
0.75 |
0.86 |
14 |
A" |
631 |
625 |
19.18 |
3.73 |
0.75 |
0.86 |
15 |
A" |
33i |
33i |
1.05 |
1.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10598.8 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 10502.3 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.606 |
|
|
|
2 |
N |
-0.871 |
|
|
|
3 |
H |
-0.135 |
|
|
|
4 |
H |
-0.104 |
|
|
|
5 |
H |
-0.104 |
|
|
|
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 |
|
0.292 |
1.512 |
0.000 |
1.540 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.348 |
0.971 |
0.000 |
y |
0.971 |
-19.495 |
0.000 |
z |
0.000 |
0.000 |
-20.758 |
|
Traceless |
| x | y | z |
x |
-4.222 |
0.971 |
0.000 |
y |
0.971 |
3.058 |
0.000 |
z |
0.000 |
0.000 |
1.164 |
|
Polar |
3z2-r2 | 2.328 |
x2-y2 | -4.853 |
xy | 0.971 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.533 |
-0.080 |
0.000 |
y |
-0.080 |
4.669 |
0.000 |
z |
0.000 |
0.000 |
4.059 |
<r2> (average value of r
2) Å
2
<r2> |
45.192 |
(<r2>)1/2 |
6.723 |