Vibrational Frequencies calculated at B3PW91/6-311G**
| 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 |
3122 |
3007 |
11.99 |
|
|
|
| 2 |
A1 |
3038 |
2926 |
4.39 |
|
|
|
| 3 |
A1 |
2198 |
2116 |
118.63 |
|
|
|
| 4 |
A1 |
1461 |
1407 |
4.25 |
|
|
|
| 5 |
A1 |
1292 |
1245 |
13.39 |
|
|
|
| 6 |
A1 |
961 |
925 |
102.68 |
|
|
|
| 7 |
A1 |
866 |
834 |
36.60 |
|
|
|
| 8 |
A1 |
652 |
628 |
4.36 |
|
|
|
| 9 |
A1 |
207 |
199 |
0.76 |
|
|
|
| 10 |
A2 |
3119 |
3004 |
0.00 |
|
|
|
| 11 |
A2 |
1452 |
1399 |
0.00 |
|
|
|
| 12 |
A2 |
893 |
860 |
0.00 |
|
|
|
| 13 |
A2 |
587 |
565 |
0.00 |
|
|
|
| 14 |
A2 |
152 |
146 |
0.00 |
|
|
|
| 15 |
B1 |
3120 |
3005 |
20.57 |
|
|
|
| 16 |
B1 |
2196 |
2115 |
159.73 |
|
|
|
| 17 |
B1 |
1466 |
1411 |
11.58 |
|
|
|
| 18 |
B1 |
888 |
855 |
79.96 |
|
|
|
| 19 |
B1 |
463 |
446 |
11.40 |
|
|
|
| 20 |
B1 |
170 |
164 |
0.00 |
|
|
|
| 21 |
B2 |
3122 |
3007 |
6.54 |
|
|
|
| 22 |
B2 |
3038 |
2926 |
7.31 |
|
|
|
| 23 |
B2 |
1454 |
1400 |
2.40 |
|
|
|
| 24 |
B2 |
1285 |
1238 |
34.43 |
|
|
|
| 25 |
B2 |
924 |
889 |
238.33 |
|
|
|
| 26 |
B2 |
724 |
697 |
14.51 |
|
|
|
| 27 |
B2 |
648 |
624 |
12.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19747.9 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 19019.2 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 B3PW91/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.704 |
|
|
|
| 2 |
H |
-0.128 |
|
|
|
| 3 |
H |
-0.128 |
|
|
|
| 4 |
C |
-0.659 |
|
|
|
| 5 |
C |
-0.659 |
|
|
|
| 6 |
H |
0.149 |
|
|
|
| 7 |
H |
0.149 |
|
|
|
| 8 |
H |
0.143 |
|
|
|
| 9 |
H |
0.143 |
|
|
|
| 10 |
H |
0.143 |
|
|
|
| 11 |
H |
0.143 |
|
|
|
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 |
-0.766 |
0.766 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.488 |
0.000 |
0.000 |
| y |
0.000 |
-28.563 |
0.000 |
| z |
0.000 |
0.000 |
-30.035 |
|
| Traceless |
| | x | y | z |
| x |
-0.188 |
0.000 |
0.000 |
| y |
0.000 |
1.198 |
0.000 |
| z |
0.000 |
0.000 |
-1.010 |
|
| Polar |
| 3z2-r2 | -2.020 |
| x2-y2 | -0.925 |
| 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 |
6.748 |
0.000 |
0.000 |
| y |
0.000 |
7.769 |
0.000 |
| z |
0.000 |
0.000 |
7.200 |
<r2> (average value of r
2) Å
2
| <r2> |
92.450 |
| (<r2>)1/2 |
9.615 |