Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3491 |
3451 |
14.46 |
132.59 |
0.11 |
0.20 |
2 |
A' |
2161 |
2137 |
76.89 |
205.51 |
0.08 |
0.14 |
3 |
A' |
2100 |
2076 |
178.65 |
167.87 |
0.25 |
0.40 |
4 |
A' |
1546 |
1529 |
38.00 |
3.61 |
0.74 |
0.85 |
5 |
A' |
944 |
933 |
198.33 |
16.40 |
0.75 |
0.85 |
6 |
A' |
880 |
870 |
83.64 |
19.82 |
0.71 |
0.83 |
7 |
A' |
808 |
799 |
30.00 |
12.43 |
0.35 |
0.52 |
8 |
A' |
667 |
659 |
54.10 |
23.40 |
0.55 |
0.71 |
9 |
A' |
421 |
416 |
199.52 |
1.93 |
0.04 |
0.08 |
10 |
A" |
3583 |
3542 |
17.97 |
67.47 |
0.75 |
0.86 |
11 |
A" |
2171 |
2146 |
132.45 |
85.68 |
0.75 |
0.86 |
12 |
A" |
940 |
929 |
42.90 |
25.74 |
0.75 |
0.86 |
13 |
A" |
910 |
899 |
61.10 |
4.23 |
0.75 |
0.86 |
14 |
A" |
610 |
603 |
29.20 |
3.93 |
0.75 |
0.86 |
15 |
A" |
178 |
176 |
14.77 |
0.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10704.1 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 10582.1 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 PBEPBEultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.391 |
|
|
|
2 |
N |
-0.608 |
|
|
|
3 |
H |
-0.090 |
|
|
|
4 |
H |
-0.073 |
|
|
|
5 |
H |
-0.073 |
|
|
|
6 |
H |
0.226 |
|
|
|
7 |
H |
0.226 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.923 |
0.947 |
0.000 |
1.322 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.003 |
2.304 |
0.000 |
y |
2.304 |
-20.614 |
0.000 |
z |
0.000 |
0.000 |
-20.673 |
|
Traceless |
| x | y | z |
x |
-3.360 |
2.304 |
0.000 |
y |
2.304 |
1.724 |
0.000 |
z |
0.000 |
0.000 |
1.636 |
|
Polar |
3z2-r2 | 3.272 |
x2-y2 | -3.389 |
xy | 2.304 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.923 |
-0.146 |
0.000 |
y |
-0.146 |
5.497 |
0.000 |
z |
0.000 |
0.000 |
5.117 |
<r2> (average value of r
2) Å
2
<r2> |
44.664 |
(<r2>)1/2 |
6.683 |