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 |
3085 |
3057 |
0.12 |
|
|
|
2 |
A1 |
2197 |
2177 |
27.71 |
|
|
|
3 |
A1 |
1344 |
1332 |
8.44 |
|
|
|
4 |
A1 |
966 |
957 |
15.53 |
|
|
|
5 |
A1 |
903 |
895 |
29.58 |
|
|
|
6 |
A2 |
708 |
702 |
0.00 |
|
|
|
7 |
B1 |
739 |
732 |
52.83 |
|
|
|
8 |
B1 |
412 |
408 |
22.79 |
|
|
|
9 |
B2 |
3178 |
3149 |
0.09 |
|
|
|
10 |
B2 |
2223 |
2203 |
81.85 |
|
|
|
11 |
B2 |
810 |
803 |
71.70 |
|
|
|
12 |
B2 |
461 |
457 |
4.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8513.4 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 8435.9 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 |
-0.574 |
|
|
|
2 |
Si |
0.398 |
|
|
|
3 |
H |
0.153 |
|
|
|
4 |
H |
0.153 |
|
|
|
5 |
H |
-0.065 |
|
|
|
6 |
H |
-0.065 |
|
|
|
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 |
0.478 |
0.478 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.055 |
0.000 |
0.000 |
y |
0.000 |
-20.532 |
0.000 |
z |
0.000 |
0.000 |
-20.198 |
|
Traceless |
| x | y | z |
x |
-2.690 |
0.000 |
0.000 |
y |
0.000 |
1.094 |
0.000 |
z |
0.000 |
0.000 |
1.595 |
|
Polar |
3z2-r2 | 3.191 |
x2-y2 | -2.523 |
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 |
3.640 |
0.000 |
0.000 |
y |
0.000 |
5.104 |
0.000 |
z |
0.000 |
0.000 |
8.367 |
<r2> (average value of r
2) Å
2
<r2> |
40.345 |
(<r2>)1/2 |
6.352 |