Vibrational Frequencies calculated at B3LYP/6-311G*
| 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 |
3098 |
2994 |
19.95 |
|
|
|
| 2 |
A1 |
3028 |
2926 |
6.45 |
|
|
|
| 3 |
A1 |
2199 |
2125 |
127.45 |
|
|
|
| 4 |
A1 |
1490 |
1440 |
4.55 |
|
|
|
| 5 |
A1 |
1328 |
1284 |
13.19 |
|
|
|
| 6 |
A1 |
971 |
938 |
117.32 |
|
|
|
| 7 |
A1 |
881 |
851 |
32.94 |
|
|
|
| 8 |
A1 |
649 |
627 |
4.51 |
|
|
|
| 9 |
A1 |
206 |
199 |
0.95 |
|
|
|
| 10 |
A2 |
3094 |
2990 |
0.00 |
|
|
|
| 11 |
A2 |
1481 |
1431 |
0.00 |
|
|
|
| 12 |
A2 |
905 |
874 |
0.00 |
|
|
|
| 13 |
A2 |
598 |
578 |
0.00 |
|
|
|
| 14 |
A2 |
147 |
142 |
0.00 |
|
|
|
| 15 |
B1 |
3096 |
2991 |
33.70 |
|
|
|
| 16 |
B1 |
2194 |
2120 |
173.77 |
|
|
|
| 17 |
B1 |
1495 |
1445 |
12.64 |
|
|
|
| 18 |
B1 |
904 |
873 |
81.84 |
|
|
|
| 19 |
B1 |
467 |
452 |
13.87 |
|
|
|
| 20 |
B1 |
166 |
160 |
0.00 |
|
|
|
| 21 |
B2 |
3098 |
2994 |
10.87 |
|
|
|
| 22 |
B2 |
3028 |
2926 |
11.23 |
|
|
|
| 23 |
B2 |
1483 |
1433 |
2.64 |
|
|
|
| 24 |
B2 |
1321 |
1276 |
33.94 |
|
|
|
| 25 |
B2 |
937 |
906 |
253.85 |
|
|
|
| 26 |
B2 |
720 |
696 |
15.06 |
|
|
|
| 27 |
B2 |
660 |
638 |
14.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19821.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 19153.7 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.766 |
|
|
|
| 2 |
H |
-0.103 |
|
|
|
| 3 |
H |
-0.103 |
|
|
|
| 4 |
C |
-0.954 |
|
|
|
| 5 |
C |
-0.954 |
|
|
|
| 6 |
H |
0.228 |
|
|
|
| 7 |
H |
0.228 |
|
|
|
| 8 |
H |
0.223 |
|
|
|
| 9 |
H |
0.223 |
|
|
|
| 10 |
H |
0.223 |
|
|
|
| 11 |
H |
0.223 |
|
|
|
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 |
-0.741 |
0.741 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.910 |
0.000 |
0.000 |
| y |
0.000 |
-29.110 |
0.000 |
| z |
0.000 |
0.000 |
-30.505 |
|
| Traceless |
| | x | y | z |
| x |
-0.103 |
0.000 |
0.000 |
| y |
0.000 |
1.098 |
0.000 |
| z |
0.000 |
0.000 |
-0.995 |
|
| Polar |
| 3z2-r2 | -1.989 |
| x2-y2 | -0.800 |
| 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 |
6.636 |
0.000 |
0.000 |
| y |
0.000 |
7.617 |
0.000 |
| z |
0.000 |
0.000 |
7.078 |
<r2> (average value of r
2) Å
2
| <r2> |
93.071 |
| (<r2>)1/2 |
9.647 |