Vibrational Frequencies calculated at PBEPBE/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 |
3079 |
3047 |
0.88 |
|
|
|
2 |
A1 |
2190 |
2167 |
32.41 |
|
|
|
3 |
A1 |
1364 |
1349 |
9.15 |
|
|
|
4 |
A1 |
969 |
959 |
16.56 |
|
|
|
5 |
A1 |
902 |
893 |
31.89 |
|
|
|
6 |
A2 |
711 |
703 |
0.00 |
|
|
|
7 |
B1 |
735 |
727 |
57.23 |
|
|
|
8 |
B1 |
399 |
395 |
24.90 |
|
|
|
9 |
B2 |
3170 |
3137 |
0.72 |
|
|
|
10 |
B2 |
2214 |
2191 |
88.35 |
|
|
|
11 |
B2 |
819 |
810 |
73.13 |
|
|
|
12 |
B2 |
464 |
459 |
4.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8507.9 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8419.4 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.771 |
|
|
|
2 |
Si |
0.343 |
|
|
|
3 |
H |
0.236 |
|
|
|
4 |
H |
0.236 |
|
|
|
5 |
H |
-0.023 |
|
|
|
6 |
H |
-0.023 |
|
|
|
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 |
0.454 |
0.454 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.182 |
0.000 |
0.000 |
y |
0.000 |
-20.524 |
0.000 |
z |
0.000 |
0.000 |
-20.132 |
|
Traceless |
| x | y | z |
x |
-2.854 |
0.000 |
0.000 |
y |
0.000 |
1.133 |
0.000 |
z |
0.000 |
0.000 |
1.721 |
|
Polar |
3z2-r2 | 3.442 |
x2-y2 | -2.658 |
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 |
3.553 |
0.000 |
0.000 |
y |
0.000 |
5.012 |
0.000 |
z |
0.000 |
0.000 |
8.255 |
<r2> (average value of r
2) Å
2
<r2> |
40.377 |
(<r2>)1/2 |
6.354 |