Vibrational Frequencies calculated at B1B95/6-31G*
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' |
3604 |
3421 |
19.47 |
110.87 |
0.12 |
0.21 |
2 |
A' |
2273 |
2157 |
97.70 |
151.55 |
0.07 |
0.13 |
3 |
A' |
2216 |
2104 |
232.31 |
113.60 |
0.29 |
0.45 |
4 |
A' |
1632 |
1549 |
46.72 |
5.63 |
0.74 |
0.85 |
5 |
A' |
1004 |
953 |
244.35 |
18.89 |
0.73 |
0.85 |
6 |
A' |
918 |
872 |
109.10 |
18.28 |
0.71 |
0.83 |
7 |
A' |
846 |
804 |
20.30 |
11.97 |
0.41 |
0.58 |
8 |
A' |
708 |
672 |
70.47 |
17.66 |
0.52 |
0.68 |
9 |
A' |
439 |
417 |
239.08 |
2.44 |
0.17 |
0.28 |
10 |
A" |
3701 |
3513 |
22.65 |
69.11 |
0.75 |
0.86 |
11 |
A" |
2279 |
2164 |
190.83 |
68.91 |
0.75 |
0.86 |
12 |
A" |
990 |
939 |
58.99 |
24.79 |
0.75 |
0.86 |
13 |
A" |
939 |
892 |
74.70 |
3.69 |
0.75 |
0.86 |
14 |
A" |
636 |
604 |
31.91 |
2.68 |
0.75 |
0.86 |
15 |
A" |
195 |
185 |
15.08 |
0.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11189.2 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 10621.9 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.466 |
|
|
|
2 |
N |
-0.893 |
|
|
|
3 |
H |
-0.101 |
|
|
|
4 |
H |
-0.077 |
|
|
|
5 |
H |
-0.077 |
|
|
|
6 |
H |
0.341 |
|
|
|
7 |
H |
0.341 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.973 |
1.105 |
0.000 |
1.472 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.344 |
2.276 |
0.000 |
y |
2.276 |
-19.805 |
0.000 |
z |
0.000 |
0.000 |
-20.228 |
|
Traceless |
| x | y | z |
x |
-3.327 |
2.276 |
0.000 |
y |
2.276 |
1.981 |
0.000 |
z |
0.000 |
0.000 |
1.346 |
|
Polar |
3z2-r2 | 2.693 |
x2-y2 | -3.539 |
xy | 2.276 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.790 |
-0.028 |
0.000 |
y |
-0.028 |
4.496 |
0.000 |
z |
0.000 |
0.000 |
4.133 |
<r2> (average value of r
2) Å
2
<r2> |
43.541 |
(<r2>)1/2 |
6.599 |