Vibrational Frequencies calculated at B2PLYP/cc-pV(D+d)Z
| 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 |
2239 |
2239 |
135.70 |
|
|
|
| 2 |
A1 |
2229 |
2229 |
12.66 |
|
|
|
| 3 |
A1 |
2209 |
2209 |
66.40 |
|
|
|
| 4 |
A1 |
968 |
968 |
75.34 |
|
|
|
| 5 |
A1 |
943 |
943 |
2.85 |
|
|
|
| 6 |
A1 |
907 |
907 |
192.21 |
|
|
|
| 7 |
A1 |
574 |
574 |
6.34 |
|
|
|
| 8 |
A1 |
386 |
386 |
0.54 |
|
|
|
| 9 |
A1 |
98 |
98 |
1.39 |
|
|
|
| 10 |
A2 |
2236 |
2236 |
0.00 |
|
|
|
| 11 |
A2 |
960 |
960 |
0.00 |
|
|
|
| 12 |
A2 |
719 |
719 |
0.00 |
|
|
|
| 13 |
A2 |
423 |
423 |
0.00 |
|
|
|
| 14 |
A2 |
86 |
86 |
0.00 |
|
|
|
| 15 |
B1 |
2241 |
2241 |
224.44 |
|
|
|
| 16 |
B1 |
2219 |
2219 |
23.50 |
|
|
|
| 17 |
B1 |
964 |
964 |
78.08 |
|
|
|
| 18 |
B1 |
605 |
605 |
9.41 |
|
|
|
| 19 |
B1 |
317 |
317 |
19.95 |
|
|
|
| 20 |
B1 |
102 |
102 |
0.04 |
|
|
|
| 21 |
B2 |
2238 |
2238 |
67.23 |
|
|
|
| 22 |
B2 |
2225 |
2225 |
100.59 |
|
|
|
| 23 |
B2 |
961 |
961 |
37.32 |
|
|
|
| 24 |
B2 |
894 |
894 |
327.66 |
|
|
|
| 25 |
B2 |
732 |
732 |
292.10 |
|
|
|
| 26 |
B2 |
465 |
465 |
7.62 |
|
|
|
| 27 |
B2 |
440 |
440 |
16.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14690.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14690.8 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/cc-pV(D+d)Z
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.099 |
|
|
|
| 2 |
Si |
0.228 |
|
|
|
| 3 |
Si |
0.228 |
|
|
|
| 4 |
H |
-0.064 |
|
|
|
| 5 |
H |
-0.064 |
|
|
|
| 6 |
H |
-0.068 |
|
|
|
| 7 |
H |
-0.068 |
|
|
|
| 8 |
H |
-0.073 |
|
|
|
| 9 |
H |
-0.073 |
|
|
|
| 10 |
H |
-0.073 |
|
|
|
| 11 |
H |
-0.073 |
|
|
|
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 |
0.066 |
0.066 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-46.276 |
0.000 |
0.000 |
| y |
0.000 |
-47.415 |
0.000 |
| z |
0.000 |
0.000 |
-47.031 |
|
| Traceless |
| | x | y | z |
| x |
0.947 |
0.000 |
0.000 |
| y |
0.000 |
-0.762 |
0.000 |
| z |
0.000 |
0.000 |
-0.186 |
|
| Polar |
| 3z2-r2 | -0.371 |
| x2-y2 | 1.139 |
| 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 |
10.455 |
0.000 |
0.000 |
| y |
0.000 |
15.203 |
0.000 |
| z |
0.000 |
0.000 |
11.630 |
<r2> (average value of r
2) Å
2
| <r2> |
209.050 |
| (<r2>)1/2 |
14.459 |