Vibrational Frequencies calculated at B3PW91/3-21G*
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' |
3539 |
3395 |
21.18 |
|
|
|
2 |
A' |
2252 |
2161 |
86.64 |
|
|
|
3 |
A' |
2210 |
2120 |
220.19 |
|
|
|
4 |
A' |
1647 |
1580 |
52.72 |
|
|
|
5 |
A' |
1040 |
998 |
274.94 |
|
|
|
6 |
A' |
918 |
881 |
85.42 |
|
|
|
7 |
A' |
886 |
850 |
50.15 |
|
|
|
8 |
A' |
736 |
706 |
48.05 |
|
|
|
9 |
A' |
475 |
456 |
300.62 |
|
|
|
10 |
A" |
3637 |
3490 |
26.06 |
|
|
|
11 |
A" |
2255 |
2164 |
174.79 |
|
|
|
12 |
A" |
1005 |
964 |
48.27 |
|
|
|
13 |
A" |
939 |
901 |
125.35 |
|
|
|
14 |
A" |
640 |
614 |
10.74 |
|
|
|
15 |
A" |
9i |
8i |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11085.4 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10635.3 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.512 |
|
|
|
2 |
N |
-0.841 |
|
|
|
3 |
H |
-0.114 |
|
|
|
4 |
H |
-0.092 |
|
|
|
5 |
H |
-0.092 |
|
|
|
6 |
H |
0.314 |
|
|
|
7 |
H |
0.314 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.229 |
1.751 |
0.000 |
1.766 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.726 |
0.746 |
0.000 |
y |
0.746 |
-18.868 |
0.000 |
z |
0.000 |
0.000 |
-20.293 |
|
Traceless |
| x | y | z |
x |
-4.145 |
0.746 |
0.000 |
y |
0.746 |
3.141 |
0.000 |
z |
0.000 |
0.000 |
1.004 |
|
Polar |
3z2-r2 | 2.007 |
x2-y2 | -4.857 |
xy | 0.746 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.316 |
-0.031 |
0.000 |
y |
-0.031 |
4.259 |
0.000 |
z |
0.000 |
0.000 |
3.876 |
<r2> (average value of r
2) Å
2
<r2> |
43.619 |
(<r2>)1/2 |
6.604 |