Vibrational Frequencies calculated at TPSSh/cc-pVTZ
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 |
2234 |
2163 |
143.76 |
|
|
|
2 |
A1 |
2225 |
2155 |
7.76 |
|
|
|
3 |
A1 |
2203 |
2133 |
61.25 |
|
|
|
4 |
A1 |
957 |
927 |
72.56 |
|
|
|
5 |
A1 |
933 |
903 |
0.42 |
|
|
|
6 |
A1 |
893 |
864 |
173.27 |
|
|
|
7 |
A1 |
563 |
545 |
5.19 |
|
|
|
8 |
A1 |
381 |
368 |
0.49 |
|
|
|
9 |
A1 |
94 |
91 |
1.21 |
|
|
|
10 |
A2 |
2232 |
2161 |
0.00 |
|
|
|
11 |
A2 |
947 |
917 |
0.00 |
|
|
|
12 |
A2 |
707 |
685 |
0.00 |
|
|
|
13 |
A2 |
412 |
399 |
0.00 |
|
|
|
14 |
A2 |
48 |
46 |
0.00 |
|
|
|
15 |
B1 |
2237 |
2166 |
221.82 |
|
|
|
16 |
B1 |
2211 |
2141 |
25.02 |
|
|
|
17 |
B1 |
951 |
921 |
69.63 |
|
|
|
18 |
B1 |
593 |
574 |
8.75 |
|
|
|
19 |
B1 |
307 |
297 |
16.64 |
|
|
|
20 |
B1 |
71 |
68 |
0.07 |
|
|
|
21 |
B2 |
2232 |
2161 |
58.99 |
|
|
|
22 |
B2 |
2221 |
2151 |
106.75 |
|
|
|
23 |
B2 |
951 |
921 |
30.64 |
|
|
|
24 |
B2 |
879 |
851 |
322.51 |
|
|
|
25 |
B2 |
715 |
693 |
278.69 |
|
|
|
26 |
B2 |
459 |
445 |
5.64 |
|
|
|
27 |
B2 |
428 |
415 |
17.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14541.1 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 14080.1 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 TPSSh/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.090 |
|
|
|
2 |
Si |
0.150 |
|
|
|
3 |
Si |
0.150 |
|
|
|
4 |
H |
-0.053 |
|
|
|
5 |
H |
-0.053 |
|
|
|
6 |
H |
-0.047 |
|
|
|
7 |
H |
-0.047 |
|
|
|
8 |
H |
-0.047 |
|
|
|
9 |
H |
-0.047 |
|
|
|
10 |
H |
-0.047 |
|
|
|
11 |
H |
-0.047 |
|
|
|
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 |
11.163 |
0.000 |
0.000 |
y |
0.000 |
16.444 |
0.000 |
z |
0.000 |
0.000 |
12.484 |
<r2> (average value of r
2) Å
2
<r2> |
209.394 |
(<r2>)1/2 |
14.470 |