Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
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 |
3114 |
3005 |
13.50 |
|
|
|
2 |
A1 |
3035 |
2929 |
3.48 |
|
|
|
3 |
A1 |
2191 |
2115 |
113.43 |
|
|
|
4 |
A1 |
1467 |
1416 |
0.97 |
|
|
|
5 |
A1 |
1297 |
1252 |
6.08 |
|
|
|
6 |
A1 |
969 |
935 |
96.06 |
|
|
|
7 |
A1 |
864 |
833 |
34.28 |
|
|
|
8 |
A1 |
646 |
623 |
3.98 |
|
|
|
9 |
A1 |
205 |
197 |
0.28 |
|
|
|
10 |
A2 |
3110 |
3001 |
0.00 |
|
|
|
11 |
A2 |
1459 |
1407 |
0.00 |
|
|
|
12 |
A2 |
897 |
866 |
0.00 |
|
|
|
13 |
A2 |
585 |
565 |
0.00 |
|
|
|
14 |
A2 |
156 |
150 |
0.00 |
|
|
|
15 |
B1 |
3112 |
3003 |
21.64 |
|
|
|
16 |
B1 |
2188 |
2112 |
154.60 |
|
|
|
17 |
B1 |
1472 |
1420 |
4.13 |
|
|
|
18 |
B1 |
887 |
856 |
72.70 |
|
|
|
19 |
B1 |
465 |
449 |
8.17 |
|
|
|
20 |
B1 |
172 |
166 |
0.00 |
|
|
|
21 |
B2 |
3114 |
3005 |
6.14 |
|
|
|
22 |
B2 |
3035 |
2929 |
5.62 |
|
|
|
23 |
B2 |
1462 |
1410 |
0.52 |
|
|
|
24 |
B2 |
1291 |
1246 |
15.66 |
|
|
|
25 |
B2 |
933 |
900 |
224.72 |
|
|
|
26 |
B2 |
719 |
694 |
15.32 |
|
|
|
27 |
B2 |
646 |
624 |
9.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19744.8 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 19053.8 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 B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.161 |
|
|
|
2 |
H |
-0.014 |
|
|
|
3 |
H |
-0.014 |
|
|
|
4 |
C |
-0.454 |
|
|
|
5 |
C |
-0.454 |
|
|
|
6 |
H |
0.132 |
|
|
|
7 |
H |
0.132 |
|
|
|
8 |
H |
0.128 |
|
|
|
9 |
H |
0.128 |
|
|
|
10 |
H |
0.128 |
|
|
|
11 |
H |
0.128 |
|
|
|
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 |
-0.834 |
0.834 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.160 |
0.000 |
0.000 |
y |
0.000 |
-27.876 |
0.000 |
z |
0.000 |
0.000 |
-29.620 |
|
Traceless |
| x | y | z |
x |
-0.412 |
0.000 |
0.000 |
y |
0.000 |
1.514 |
0.000 |
z |
0.000 |
0.000 |
-1.102 |
|
Polar |
3z2-r2 | -2.204 |
x2-y2 | -1.284 |
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 |
6.257 |
0.000 |
0.000 |
y |
0.000 |
7.518 |
0.000 |
z |
0.000 |
0.000 |
6.741 |
<r2> (average value of r
2) Å
2
<r2> |
92.243 |
(<r2>)1/2 |
9.604 |