Vibrational Frequencies calculated at B2PLYP/daug-cc-pVDZ
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 |
957 |
957 |
73.44 |
|
|
|
2 |
?a |
956 |
956 |
72.59 |
|
|
|
3 |
?a |
95 |
95 |
1.44 |
|
|
|
4 |
?a |
94 |
94 |
0.04 |
|
|
|
5 |
?b |
951 |
951 |
36.90 |
|
|
|
6 |
?b |
951 |
951 |
0.02 |
|
|
|
7 |
A1 |
2226 |
2226 |
140.83 |
|
|
|
8 |
A1 |
2217 |
2217 |
19.23 |
|
|
|
9 |
A1 |
2197 |
2197 |
67.32 |
|
|
|
10 |
A1 |
934 |
934 |
0.15 |
|
|
|
11 |
A1 |
890 |
890 |
188.25 |
|
|
|
12 |
A1 |
567 |
567 |
6.30 |
|
|
|
13 |
A1 |
383 |
383 |
0.58 |
|
|
|
14 |
A2 |
2222 |
2222 |
0.00 |
|
|
|
15 |
A2 |
713 |
713 |
0.00 |
|
|
|
16 |
A2 |
421 |
421 |
0.00 |
|
|
|
17 |
A2 |
68 |
68 |
0.00 |
|
|
|
18 |
B1 |
2228 |
2228 |
249.44 |
|
|
|
19 |
B1 |
2206 |
2206 |
19.16 |
|
|
|
20 |
B1 |
599 |
599 |
9.66 |
|
|
|
21 |
B1 |
318 |
318 |
19.91 |
|
|
|
22 |
B2 |
2224 |
2224 |
80.99 |
|
|
|
23 |
B2 |
2212 |
2212 |
96.43 |
|
|
|
24 |
B2 |
878 |
878 |
308.09 |
|
|
|
25 |
B2 |
719 |
719 |
303.51 |
|
|
|
26 |
B2 |
461 |
461 |
8.76 |
|
|
|
27 |
B2 |
435 |
435 |
16.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14560.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14560.8 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 B2PLYP/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-1.615 |
|
|
|
2 |
Si |
-1.317 |
|
|
|
3 |
Si |
-1.317 |
|
|
|
4 |
H |
0.713 |
|
|
|
5 |
H |
0.713 |
|
|
|
6 |
H |
0.430 |
|
|
|
7 |
H |
0.430 |
|
|
|
8 |
H |
0.491 |
|
|
|
9 |
H |
0.491 |
|
|
|
10 |
H |
0.491 |
|
|
|
11 |
H |
0.491 |
|
|
|
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 |
0.074 |
0.074 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.731 |
0.000 |
0.000 |
y |
0.000 |
-47.783 |
0.000 |
z |
0.000 |
0.000 |
-47.428 |
|
Traceless |
| x | y | z |
x |
0.875 |
0.000 |
0.000 |
y |
0.000 |
-0.704 |
0.000 |
z |
0.000 |
0.000 |
-0.171 |
|
Polar |
3z2-r2 | -0.342 |
x2-y2 | 1.053 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.811 |
0.000 |
0.000 |
y |
0.000 |
17.181 |
0.000 |
z |
0.000 |
0.000 |
13.236 |
<r2> (average value of r
2) Å
2
<r2> |
210.382 |
(<r2>)1/2 |
14.505 |