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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
92.243 |
| (<r2>)1/2 |
9.604 |