Vibrational Frequencies calculated at B97D3/6-31+G**
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 |
2180 |
2143 |
195.62 |
|
|
|
2 |
A1 |
2168 |
2131 |
11.54 |
|
|
|
3 |
A1 |
2144 |
2107 |
92.16 |
|
|
|
4 |
A1 |
933 |
917 |
70.24 |
|
|
|
5 |
A1 |
908 |
893 |
0.58 |
|
|
|
6 |
A1 |
871 |
856 |
185.46 |
|
|
|
7 |
A1 |
552 |
542 |
6.06 |
|
|
|
8 |
A1 |
377 |
371 |
0.66 |
|
|
|
9 |
A1 |
93 |
91 |
1.56 |
|
|
|
10 |
A2 |
2178 |
2140 |
0.00 |
|
|
|
11 |
A2 |
923 |
907 |
0.00 |
|
|
|
12 |
A2 |
690 |
678 |
0.00 |
|
|
|
13 |
A2 |
407 |
400 |
0.00 |
|
|
|
14 |
A2 |
39i |
38i |
0.00 |
|
|
|
15 |
B1 |
2184 |
2147 |
319.10 |
|
|
|
16 |
B1 |
2157 |
2120 |
35.36 |
|
|
|
17 |
B1 |
928 |
912 |
69.51 |
|
|
|
18 |
B1 |
581 |
571 |
9.61 |
|
|
|
19 |
B1 |
305 |
299 |
21.34 |
|
|
|
20 |
B1 |
52 |
51 |
0.03 |
|
|
|
21 |
B2 |
2179 |
2141 |
89.13 |
|
|
|
22 |
B2 |
2162 |
2125 |
141.50 |
|
|
|
23 |
B2 |
926 |
910 |
33.40 |
|
|
|
24 |
B2 |
857 |
842 |
310.86 |
|
|
|
25 |
B2 |
701 |
689 |
294.74 |
|
|
|
26 |
B2 |
454 |
446 |
6.19 |
|
|
|
27 |
B2 |
422 |
415 |
17.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14145.7 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 13902.4 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.096 |
|
|
|
2 |
Si |
0.248 |
|
|
|
3 |
Si |
0.248 |
|
|
|
4 |
H |
-0.066 |
|
|
|
5 |
H |
-0.066 |
|
|
|
6 |
H |
-0.074 |
|
|
|
7 |
H |
-0.074 |
|
|
|
8 |
H |
-0.078 |
|
|
|
9 |
H |
-0.078 |
|
|
|
10 |
H |
-0.078 |
|
|
|
11 |
H |
-0.078 |
|
|
|
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 |
0.083 |
0.083 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.114 |
0.000 |
0.000 |
y |
0.000 |
-47.337 |
0.000 |
z |
0.000 |
0.000 |
-46.862 |
|
Traceless |
| x | y | z |
x |
0.985 |
0.000 |
0.000 |
y |
0.000 |
-0.849 |
0.000 |
z |
0.000 |
0.000 |
-0.136 |
|
Polar |
3z2-r2 | -0.273 |
x2-y2 | 1.223 |
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 |
10.772 |
0.000 |
0.000 |
y |
0.000 |
15.993 |
0.000 |
z |
0.000 |
0.000 |
12.196 |
<r2> (average value of r
2) Å
2
<r2> |
209.397 |
(<r2>)1/2 |
14.471 |