Vibrational Frequencies calculated at B3LYP/SDD
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' |
3627 |
3487 |
14.33 |
107.95 |
0.14 |
0.24 |
2 |
A' |
2181 |
2097 |
85.25 |
172.79 |
0.04 |
0.08 |
3 |
A' |
2135 |
2052 |
186.00 |
110.41 |
0.32 |
0.48 |
4 |
A' |
1642 |
1578 |
52.76 |
1.91 |
0.73 |
0.84 |
5 |
A' |
992 |
953 |
243.90 |
28.25 |
0.74 |
0.85 |
6 |
A' |
918 |
882 |
116.47 |
26.95 |
0.72 |
0.84 |
7 |
A' |
828 |
796 |
41.51 |
10.99 |
0.39 |
0.56 |
8 |
A' |
706 |
679 |
85.26 |
21.19 |
0.67 |
0.80 |
9 |
A' |
515 |
495 |
379.70 |
0.80 |
0.02 |
0.03 |
10 |
A" |
3746 |
3601 |
23.66 |
61.35 |
0.75 |
0.86 |
11 |
A" |
2189 |
2105 |
143.24 |
68.39 |
0.75 |
0.86 |
12 |
A" |
990 |
952 |
32.85 |
36.21 |
0.75 |
0.86 |
13 |
A" |
956 |
919 |
124.23 |
2.29 |
0.75 |
0.86 |
14 |
A" |
631 |
606 |
17.16 |
4.41 |
0.75 |
0.86 |
15 |
A" |
25 |
24 |
1.05 |
3.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11040.0 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 10612.8 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.759 |
|
|
|
2 |
N |
-1.054 |
|
|
|
3 |
H |
-0.126 |
|
|
|
4 |
H |
-0.113 |
|
|
|
5 |
H |
-0.113 |
|
|
|
6 |
H |
0.324 |
|
|
|
7 |
H |
0.324 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.057 |
0.916 |
0.000 |
0.918 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.586 |
0.517 |
0.000 |
y |
0.517 |
-19.804 |
0.000 |
z |
0.000 |
0.000 |
-20.626 |
|
Traceless |
| x | y | z |
x |
-4.371 |
0.517 |
0.000 |
y |
0.517 |
2.801 |
0.000 |
z |
0.000 |
0.000 |
1.569 |
|
Polar |
3z2-r2 | 3.139 |
x2-y2 | -4.781 |
xy | 0.517 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.652 |
-0.122 |
0.000 |
y |
-0.122 |
4.561 |
0.000 |
z |
0.000 |
0.000 |
4.216 |
<r2> (average value of r
2) Å
2
<r2> |
44.918 |
(<r2>)1/2 |
6.702 |