Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
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' |
3569 |
3453 |
18.73 |
133.44 |
0.07 |
0.14 |
2 |
A' |
2227 |
2154 |
76.88 |
246.98 |
0.05 |
0.09 |
3 |
A' |
2175 |
2104 |
176.55 |
150.47 |
0.23 |
0.37 |
4 |
A' |
1590 |
1538 |
36.75 |
1.60 |
0.66 |
0.79 |
5 |
A' |
987 |
955 |
204.30 |
2.92 |
0.72 |
0.83 |
6 |
A' |
932 |
902 |
90.59 |
5.63 |
0.71 |
0.83 |
7 |
A' |
831 |
804 |
48.26 |
14.87 |
0.14 |
0.24 |
8 |
A' |
701 |
678 |
47.92 |
5.76 |
0.54 |
0.70 |
9 |
A' |
392 |
379 |
173.61 |
0.37 |
0.49 |
0.66 |
10 |
A" |
3654 |
3535 |
25.19 |
53.55 |
0.75 |
0.86 |
11 |
A" |
2232 |
2159 |
142.28 |
64.33 |
0.75 |
0.86 |
12 |
A" |
984 |
952 |
55.87 |
7.66 |
0.75 |
0.86 |
13 |
A" |
920 |
890 |
55.28 |
0.97 |
0.75 |
0.86 |
14 |
A" |
629 |
608 |
24.06 |
1.12 |
0.75 |
0.86 |
15 |
A" |
168 |
163 |
9.17 |
0.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10994.7 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 10637.4 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 B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.026 |
|
|
|
2 |
N |
-0.301 |
|
|
|
3 |
H |
-0.312 |
|
|
|
4 |
H |
-0.277 |
|
|
|
5 |
H |
-0.277 |
|
|
|
6 |
H |
0.071 |
|
|
|
7 |
H |
0.071 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.720 |
0.936 |
0.000 |
1.181 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.084 |
1.912 |
0.000 |
y |
1.912 |
-20.783 |
0.000 |
z |
0.000 |
0.000 |
-20.846 |
|
Traceless |
| x | y | z |
x |
-3.269 |
1.912 |
0.000 |
y |
1.912 |
1.682 |
0.000 |
z |
0.000 |
0.000 |
1.587 |
|
Polar |
3z2-r2 | 3.175 |
x2-y2 | -3.301 |
xy | 1.912 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.687 |
-0.120 |
0.000 |
y |
-0.120 |
6.244 |
0.000 |
z |
0.000 |
0.000 |
5.602 |
<r2> (average value of r
2) Å
2
<r2> |
44.142 |
(<r2>)1/2 |
6.644 |