Vibrational Frequencies calculated at B1B95/6-31G*
| 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 |
3190 |
3028 |
0.18 |
|
|
|
| 2 |
A1 |
2286 |
2171 |
41.89 |
|
|
|
| 3 |
A1 |
1417 |
1345 |
6.50 |
|
|
|
| 4 |
A1 |
998 |
948 |
14.15 |
|
|
|
| 5 |
A1 |
927 |
880 |
35.84 |
|
|
|
| 6 |
A2 |
734 |
697 |
0.00 |
|
|
|
| 7 |
B1 |
787 |
747 |
47.93 |
|
|
|
| 8 |
B1 |
432 |
410 |
21.99 |
|
|
|
| 9 |
B2 |
3282 |
3115 |
0.15 |
|
|
|
| 10 |
B2 |
2310 |
2193 |
124.27 |
|
|
|
| 11 |
B2 |
834 |
792 |
78.44 |
|
|
|
| 12 |
B2 |
467 |
443 |
4.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8831.1 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 8383.4 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 B1B95/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.544 |
|
|
|
| 2 |
Si |
0.244 |
|
|
|
| 3 |
H |
0.187 |
|
|
|
| 4 |
H |
0.187 |
|
|
|
| 5 |
H |
-0.037 |
|
|
|
| 6 |
H |
-0.037 |
|
|
|
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 |
0.345 |
0.345 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.552 |
0.000 |
0.000 |
| y |
0.000 |
-20.131 |
0.000 |
| z |
0.000 |
0.000 |
-19.572 |
|
| Traceless |
| | x | y | z |
| x |
-2.701 |
0.000 |
0.000 |
| y |
0.000 |
0.931 |
0.000 |
| z |
0.000 |
0.000 |
1.770 |
|
| Polar |
| 3z2-r2 | 3.540 |
| x2-y2 | -2.421 |
| 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 |
3.770 |
0.000 |
0.000 |
| y |
0.000 |
4.405 |
0.000 |
| z |
0.000 |
0.000 |
7.532 |
<r2> (average value of r
2) Å
2
| <r2> |
39.648 |
| (<r2>)1/2 |
6.297 |