Vibrational Frequencies calculated at B3LYP/CEP-121G
| 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 |
3110 |
3031 |
2.49 |
|
|
|
| 2 |
A1 |
2198 |
2142 |
32.65 |
|
|
|
| 3 |
A1 |
1417 |
1381 |
9.12 |
|
|
|
| 4 |
A1 |
958 |
933 |
16.93 |
|
|
|
| 5 |
A1 |
881 |
859 |
32.30 |
|
|
|
| 6 |
A2 |
749 |
730 |
0.00 |
|
|
|
| 7 |
B1 |
831 |
810 |
85.60 |
|
|
|
| 8 |
B1 |
434 |
423 |
8.01 |
|
|
|
| 9 |
B2 |
3221 |
3138 |
5.43 |
|
|
|
| 10 |
B2 |
2230 |
2174 |
116.79 |
|
|
|
| 11 |
B2 |
882 |
859 |
81.70 |
|
|
|
| 12 |
B2 |
493 |
481 |
10.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8702.4 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 8480.5 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/CEP-121G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.571 |
|
|
|
| 2 |
Si |
0.334 |
|
|
|
| 3 |
H |
0.167 |
|
|
|
| 4 |
H |
0.167 |
|
|
|
| 5 |
H |
-0.048 |
|
|
|
| 6 |
H |
-0.048 |
|
|
|
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 |
0.502 |
0.502 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.215 |
0.000 |
0.000 |
| y |
0.000 |
-19.618 |
0.000 |
| z |
0.000 |
0.000 |
-19.276 |
|
| Traceless |
| | x | y | z |
| x |
-2.768 |
0.000 |
0.000 |
| y |
0.000 |
1.127 |
0.000 |
| z |
0.000 |
0.000 |
1.641 |
|
| Polar |
| 3z2-r2 | 3.281 |
| x2-y2 | -2.597 |
| 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 |
4.222 |
0.000 |
0.000 |
| y |
0.000 |
4.837 |
0.000 |
| z |
0.000 |
0.000 |
8.567 |
<r2> (average value of r
2) Å
2
| <r2> |
34.287 |
| (<r2>)1/2 |
5.856 |