Vibrational Frequencies calculated at HF/6-311G**
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' |
3798 |
3450 |
28.52 |
97.02 |
0.14 |
0.25 |
2 |
A' |
2341 |
2127 |
87.89 |
223.89 |
0.04 |
0.07 |
3 |
A' |
2287 |
2078 |
254.18 |
103.80 |
0.48 |
0.65 |
4 |
A' |
1727 |
1569 |
61.34 |
2.83 |
0.72 |
0.84 |
5 |
A' |
1093 |
993 |
330.16 |
17.06 |
0.75 |
0.86 |
6 |
A' |
1016 |
923 |
155.37 |
21.79 |
0.75 |
0.85 |
7 |
A' |
890 |
809 |
58.77 |
7.66 |
0.33 |
0.50 |
8 |
A' |
772 |
701 |
87.12 |
17.11 |
0.65 |
0.79 |
9 |
A' |
363 |
330 |
248.15 |
1.16 |
0.18 |
0.31 |
10 |
A" |
3888 |
3532 |
30.32 |
61.86 |
0.75 |
0.86 |
11 |
A" |
2328 |
2115 |
211.31 |
79.62 |
0.75 |
0.86 |
12 |
A" |
1077 |
979 |
115.89 |
23.08 |
0.75 |
0.86 |
13 |
A" |
987 |
897 |
96.96 |
5.11 |
0.75 |
0.86 |
14 |
A" |
673 |
612 |
30.54 |
3.63 |
0.75 |
0.86 |
15 |
A" |
157 |
143 |
7.34 |
1.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11697.7 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 10627.4 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 HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.009 |
|
|
|
2 |
N |
-0.833 |
|
|
|
3 |
H |
-0.230 |
|
|
|
4 |
H |
-0.212 |
|
|
|
5 |
H |
-0.212 |
|
|
|
6 |
H |
0.239 |
|
|
|
7 |
H |
0.239 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.659 |
1.098 |
0.000 |
1.280 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.099 |
1.692 |
0.000 |
y |
1.692 |
-20.227 |
0.000 |
z |
0.000 |
0.000 |
-20.735 |
|
Traceless |
| x | y | z |
x |
-3.618 |
1.692 |
0.000 |
y |
1.692 |
2.190 |
0.000 |
z |
0.000 |
0.000 |
1.428 |
|
Polar |
3z2-r2 | 2.857 |
x2-y2 | -3.872 |
xy | 1.692 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.104 |
-0.084 |
0.000 |
y |
-0.084 |
4.315 |
0.000 |
z |
0.000 |
0.000 |
4.403 |
<r2> (average value of r
2) Å
2
<r2> |
43.609 |
(<r2>)1/2 |
6.604 |