Vibrational Frequencies calculated at TPSSh/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 |
A1 |
2278 |
2200 |
170.05 |
|
|
|
2 |
A1 |
2270 |
2192 |
6.20 |
|
|
|
3 |
A1 |
2247 |
2170 |
77.21 |
|
|
|
4 |
A1 |
960 |
927 |
72.54 |
|
|
|
5 |
A1 |
934 |
902 |
1.41 |
|
|
|
6 |
A1 |
898 |
867 |
196.98 |
|
|
|
7 |
A1 |
571 |
551 |
6.50 |
|
|
|
8 |
A1 |
398 |
385 |
0.64 |
|
|
|
9 |
A1 |
95 |
92 |
1.39 |
|
|
|
10 |
A2 |
2275 |
2197 |
0.00 |
|
|
|
11 |
A2 |
950 |
917 |
0.00 |
|
|
|
12 |
A2 |
722 |
698 |
0.00 |
|
|
|
13 |
A2 |
417 |
403 |
0.00 |
|
|
|
14 |
A2 |
71i |
69i |
0.00 |
|
|
|
15 |
B1 |
2280 |
2202 |
265.17 |
|
|
|
16 |
B1 |
2256 |
2179 |
27.20 |
|
|
|
17 |
B1 |
954 |
921 |
78.59 |
|
|
|
18 |
B1 |
596 |
575 |
10.80 |
|
|
|
19 |
B1 |
293 |
283 |
17.81 |
|
|
|
20 |
B1 |
27i |
26i |
0.04 |
|
|
|
21 |
B2 |
2276 |
2198 |
68.68 |
|
|
|
22 |
B2 |
2264 |
2187 |
130.02 |
|
|
|
23 |
B2 |
954 |
921 |
36.45 |
|
|
|
24 |
B2 |
884 |
853 |
336.96 |
|
|
|
25 |
B2 |
720 |
696 |
263.43 |
|
|
|
26 |
B2 |
475 |
459 |
4.57 |
|
|
|
27 |
B2 |
432 |
417 |
20.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14650.7 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 14148.2 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 TPSSh/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-0.014 |
|
|
|
2 |
Si |
0.183 |
|
|
|
3 |
Si |
0.183 |
|
|
|
4 |
H |
-0.031 |
|
|
|
5 |
H |
-0.031 |
|
|
|
6 |
H |
-0.048 |
|
|
|
7 |
H |
-0.048 |
|
|
|
8 |
H |
-0.049 |
|
|
|
9 |
H |
-0.049 |
|
|
|
10 |
H |
-0.049 |
|
|
|
11 |
H |
-0.049 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.055 |
0.055 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.953 |
0.000 |
0.000 |
y |
0.000 |
13.900 |
0.000 |
z |
0.000 |
0.000 |
10.380 |
<r2> (average value of r
2) Å
2
<r2> |
205.608 |
(<r2>)1/2 |
14.339 |