Vibrational Frequencies calculated at B1B95/6-311G**
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' |
3625 |
3480 |
23.59 |
110.90 |
0.13 |
0.23 |
2 |
A' |
2247 |
2157 |
79.58 |
210.93 |
0.06 |
0.11 |
3 |
A' |
2194 |
2106 |
203.28 |
142.99 |
0.32 |
0.48 |
4 |
A' |
1596 |
1532 |
47.91 |
3.64 |
0.74 |
0.85 |
5 |
A' |
1002 |
962 |
250.91 |
17.79 |
0.74 |
0.85 |
6 |
A' |
918 |
882 |
104.43 |
22.72 |
0.72 |
0.84 |
7 |
A' |
855 |
821 |
29.91 |
11.49 |
0.40 |
0.57 |
8 |
A' |
707 |
679 |
58.31 |
20.99 |
0.61 |
0.75 |
9 |
A' |
378 |
363 |
220.24 |
1.40 |
0.09 |
0.16 |
10 |
A" |
3718 |
3570 |
25.41 |
65.39 |
0.75 |
0.86 |
11 |
A" |
2251 |
2161 |
153.93 |
86.17 |
0.75 |
0.86 |
12 |
A" |
987 |
948 |
57.09 |
27.76 |
0.75 |
0.86 |
13 |
A" |
924 |
887 |
87.81 |
3.61 |
0.75 |
0.86 |
14 |
A" |
635 |
610 |
28.00 |
3.45 |
0.75 |
0.86 |
15 |
A" |
166 |
159 |
8.60 |
1.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11101.4 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10658.5 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.682 |
|
|
|
2 |
N |
-0.743 |
|
|
|
3 |
H |
-0.155 |
|
|
|
4 |
H |
-0.133 |
|
|
|
5 |
H |
-0.133 |
|
|
|
6 |
H |
0.241 |
|
|
|
7 |
H |
0.241 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.768 |
1.158 |
0.000 |
1.390 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.783 |
1.925 |
0.000 |
y |
1.925 |
-19.985 |
0.000 |
z |
0.000 |
0.000 |
-20.501 |
|
Traceless |
| x | y | z |
x |
-3.540 |
1.925 |
0.000 |
y |
1.925 |
2.157 |
0.000 |
z |
0.000 |
0.000 |
1.384 |
|
Polar |
3z2-r2 | 2.767 |
x2-y2 | -3.798 |
xy | 1.925 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.462 |
-0.114 |
0.000 |
y |
-0.114 |
4.904 |
0.000 |
z |
0.000 |
0.000 |
4.748 |
<r2> (average value of r
2) Å
2
<r2> |
43.623 |
(<r2>)1/2 |
6.605 |