Vibrational Frequencies calculated at LSDA/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 |
3105 |
3056 |
1.86 |
|
|
|
| 2 |
A1 |
2197 |
2162 |
17.79 |
|
|
|
| 3 |
A1 |
1311 |
1290 |
8.58 |
|
|
|
| 4 |
A1 |
982 |
967 |
6.81 |
|
|
|
| 5 |
A1 |
890 |
875 |
27.11 |
|
|
|
| 6 |
A2 |
716 |
705 |
0.00 |
|
|
|
| 7 |
B1 |
735 |
724 |
44.85 |
|
|
|
| 8 |
B1 |
428 |
421 |
14.58 |
|
|
|
| 9 |
B2 |
3204 |
3153 |
1.38 |
|
|
|
| 10 |
B2 |
2226 |
2190 |
57.67 |
|
|
|
| 11 |
B2 |
787 |
774 |
59.15 |
|
|
|
| 12 |
B2 |
438 |
431 |
1.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8509.8 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 8373.7 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 LSDA/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.377 |
|
|
|
| 2 |
Si |
-0.104 |
|
|
|
| 3 |
H |
0.166 |
|
|
|
| 4 |
H |
0.166 |
|
|
|
| 5 |
H |
0.074 |
|
|
|
| 6 |
H |
0.074 |
|
|
|
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 |
0.297 |
0.297 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.704 |
0.000 |
0.000 |
| y |
0.000 |
-19.988 |
0.000 |
| z |
0.000 |
0.000 |
-19.442 |
|
| Traceless |
| | x | y | z |
| x |
-2.989 |
0.000 |
0.000 |
| y |
0.000 |
1.085 |
0.000 |
| z |
0.000 |
0.000 |
1.904 |
|
| Polar |
| 3z2-r2 | 3.807 |
| x2-y2 | -2.716 |
| 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 |
4.418 |
0.000 |
0.000 |
| y |
0.000 |
5.009 |
0.000 |
| z |
0.000 |
0.000 |
7.708 |
<r2> (average value of r
2) Å
2
| <r2> |
39.570 |
| (<r2>)1/2 |
6.290 |