Vibrational Frequencies calculated at B97D3/TZVP
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' |
3509 |
3459 |
11.34 |
131.07 |
0.11 |
0.20 |
2 |
A' |
2174 |
2143 |
85.90 |
206.91 |
0.07 |
0.14 |
3 |
A' |
2107 |
2077 |
198.76 |
162.60 |
0.26 |
0.42 |
4 |
A' |
1573 |
1550 |
36.71 |
3.44 |
0.74 |
0.85 |
5 |
A' |
966 |
952 |
215.68 |
16.15 |
0.75 |
0.86 |
6 |
A' |
902 |
889 |
91.97 |
19.33 |
0.72 |
0.84 |
7 |
A' |
802 |
791 |
38.65 |
11.24 |
0.33 |
0.50 |
8 |
A' |
680 |
670 |
57.20 |
23.88 |
0.55 |
0.71 |
9 |
A' |
422 |
416 |
200.58 |
2.00 |
0.04 |
0.08 |
10 |
A" |
3602 |
3550 |
14.26 |
67.91 |
0.75 |
0.86 |
11 |
A" |
2182 |
2150 |
153.52 |
85.14 |
0.75 |
0.86 |
12 |
A" |
961 |
947 |
58.71 |
23.77 |
0.75 |
0.86 |
13 |
A" |
923 |
910 |
55.48 |
5.61 |
0.75 |
0.86 |
14 |
A" |
621 |
612 |
30.65 |
3.94 |
0.75 |
0.86 |
15 |
A" |
178 |
176 |
14.79 |
0.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10801.2 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 10645.7 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 B97D3/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.486 |
|
|
|
2 |
N |
-0.624 |
|
|
|
3 |
H |
-0.114 |
|
|
|
4 |
H |
-0.097 |
|
|
|
5 |
H |
-0.097 |
|
|
|
6 |
H |
0.224 |
|
|
|
7 |
H |
0.224 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.915 |
0.908 |
0.000 |
1.289 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.909 |
2.286 |
0.000 |
y |
2.286 |
-20.605 |
0.000 |
z |
0.000 |
0.000 |
-20.631 |
|
Traceless |
| x | y | z |
x |
-3.291 |
2.286 |
0.000 |
y |
2.286 |
1.665 |
0.000 |
z |
0.000 |
0.000 |
1.626 |
|
Polar |
3z2-r2 | 3.252 |
x2-y2 | -3.304 |
xy | 2.286 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.843 |
-0.143 |
0.000 |
y |
-0.143 |
5.373 |
0.000 |
z |
0.000 |
0.000 |
5.032 |
<r2> (average value of r
2) Å
2
<r2> |
44.537 |
(<r2>)1/2 |
6.674 |