Vibrational Frequencies calculated at HSEh1PBE/STO-3G
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' |
3604 |
3183 |
10.67 |
62.33 |
0.10 |
0.18 |
2 |
A' |
2709 |
2392 |
24.29 |
45.28 |
0.41 |
0.58 |
3 |
A' |
2639 |
2330 |
37.35 |
68.99 |
0.12 |
0.22 |
4 |
A' |
1870 |
1651 |
2.88 |
12.72 |
0.68 |
0.81 |
5 |
A' |
1124 |
992 |
140.33 |
19.56 |
0.75 |
0.85 |
6 |
A' |
1082 |
955 |
157.48 |
12.10 |
0.75 |
0.86 |
7 |
A' |
926 |
818 |
41.21 |
6.91 |
0.65 |
0.78 |
8 |
A' |
772 |
682 |
70.65 |
10.43 |
0.35 |
0.52 |
9 |
A' |
601 |
531 |
87.43 |
6.07 |
0.56 |
0.72 |
10 |
A" |
3785 |
3343 |
7.45 |
36.83 |
0.75 |
0.86 |
11 |
A" |
2737 |
2417 |
18.95 |
36.51 |
0.75 |
0.86 |
12 |
A" |
1187 |
1048 |
7.42 |
12.81 |
0.75 |
0.86 |
13 |
A" |
1138 |
1005 |
60.12 |
19.12 |
0.75 |
0.86 |
14 |
A" |
706 |
623 |
53.73 |
1.82 |
0.75 |
0.86 |
15 |
A" |
234 |
207 |
39.67 |
3.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12556.5 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 11088.7 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 HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.622 |
|
|
|
2 |
N |
-0.533 |
|
|
|
3 |
H |
-0.135 |
|
|
|
4 |
H |
-0.122 |
|
|
|
5 |
H |
-0.122 |
|
|
|
6 |
H |
0.145 |
|
|
|
7 |
H |
0.145 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.493 |
-0.293 |
0.000 |
1.521 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.962 |
2.632 |
0.000 |
y |
2.632 |
-20.383 |
0.000 |
z |
0.000 |
0.000 |
-18.698 |
|
Traceless |
| x | y | z |
x |
-0.422 |
2.632 |
0.000 |
y |
2.632 |
-1.053 |
0.000 |
z |
0.000 |
0.000 |
1.475 |
|
Polar |
3z2-r2 | 2.950 |
x2-y2 | 0.421 |
xy | 2.632 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.682 |
0.203 |
0.000 |
y |
0.203 |
2.475 |
0.000 |
z |
0.000 |
0.000 |
2.181 |
<r2> (average value of r
2) Å
2
<r2> |
42.740 |
(<r2>)1/2 |
6.538 |