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 |