Vibrational Frequencies calculated at LSDA/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 |
3114 |
3055 |
0.88 |
|
|
|
2 |
A1 |
2214 |
2173 |
29.34 |
|
|
|
3 |
A1 |
1349 |
1323 |
9.79 |
|
|
|
4 |
A1 |
980 |
962 |
8.69 |
|
|
|
5 |
A1 |
893 |
877 |
30.63 |
|
|
|
6 |
A2 |
716 |
703 |
0.00 |
|
|
|
7 |
B1 |
739 |
725 |
57.60 |
|
|
|
8 |
B1 |
417 |
409 |
17.04 |
|
|
|
9 |
B2 |
3208 |
3148 |
0.40 |
|
|
|
10 |
B2 |
2244 |
2202 |
96.04 |
|
|
|
11 |
B2 |
806 |
791 |
72.77 |
|
|
|
12 |
B2 |
450 |
441 |
1.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8565.4 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 8405.2 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*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.519 |
|
|
|
2 |
Si |
0.130 |
|
|
|
3 |
H |
0.196 |
|
|
|
4 |
H |
0.196 |
|
|
|
5 |
H |
-0.001 |
|
|
|
6 |
H |
-0.001 |
|
|
|
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 |
0.246 |
0.246 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.861 |
0.000 |
0.000 |
y |
0.000 |
-19.982 |
0.000 |
z |
0.000 |
0.000 |
-19.401 |
|
Traceless |
| x | y | z |
x |
-3.169 |
0.000 |
0.000 |
y |
0.000 |
1.149 |
0.000 |
z |
0.000 |
0.000 |
2.020 |
|
Polar |
3z2-r2 | 4.040 |
x2-y2 | -2.879 |
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 |
3.798 |
0.000 |
0.000 |
y |
0.000 |
4.576 |
0.000 |
z |
0.000 |
0.000 |
7.514 |
<r2> (average value of r
2) Å
2
<r2> |
39.799 |
(<r2>)1/2 |
6.309 |