Vibrational Frequencies calculated at LSDA/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 |
A |
2982 |
2933 |
1.90 |
|
|
|
| 2 |
A |
2163 |
2128 |
54.27 |
|
|
|
| 3 |
A |
1255 |
1235 |
30.77 |
|
|
|
| 4 |
A |
886 |
871 |
178.45 |
|
|
|
| 5 |
A |
710 |
698 |
7.37 |
|
|
|
| 6 |
A |
194 |
191 |
0.00 |
|
|
|
| 7 |
E |
3070 |
3020 |
2.50 |
|
|
|
| 7 |
E |
3070 |
3020 |
2.50 |
|
|
|
| 8 |
E |
2171 |
2136 |
108.37 |
|
|
|
| 8 |
E |
2171 |
2136 |
108.39 |
|
|
|
| 9 |
E |
1415 |
1392 |
9.93 |
|
|
|
| 9 |
E |
1415 |
1392 |
9.93 |
|
|
|
| 10 |
E |
913 |
898 |
17.12 |
|
|
|
| 10 |
E |
913 |
898 |
17.12 |
|
|
|
| 11 |
E |
862 |
848 |
82.00 |
|
|
|
| 11 |
E |
862 |
848 |
82.00 |
|
|
|
| 12 |
E |
496 |
488 |
6.76 |
|
|
|
| 12 |
E |
496 |
488 |
6.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13022.0 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 12809.8 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-1.037 |
|
|
|
| 2 |
Si |
0.320 |
|
|
|
| 3 |
H |
0.270 |
|
|
|
| 4 |
H |
0.270 |
|
|
|
| 5 |
H |
0.270 |
|
|
|
| 6 |
H |
-0.031 |
|
|
|
| 7 |
H |
-0.031 |
|
|
|
| 8 |
H |
-0.031 |
|
|
|
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 |
-0.861 |
0.861 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.159 |
0.000 |
0.000 |
| y |
0.000 |
-23.159 |
0.000 |
| z |
0.000 |
0.000 |
-23.338 |
|
| Traceless |
| | x | y | z |
| x |
0.090 |
0.000 |
0.000 |
| y |
0.000 |
0.090 |
0.000 |
| z |
0.000 |
0.000 |
-0.179 |
|
| Polar |
| 3z2-r2 | -0.358 |
| x2-y2 | 0.000 |
| 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 |
5.555 |
0.000 |
0.000 |
| y |
0.000 |
5.555 |
0.000 |
| z |
0.000 |
0.000 |
6.154 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |