Vibrational Frequencies calculated at B2PLYP/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 |
1800 |
1709 |
16.63 |
23.88 |
0.07 |
0.13 |
| 2 |
A1 |
810 |
769 |
125.74 |
36.05 |
0.34 |
0.51 |
| 3 |
B2 |
140 |
132 |
88.31 |
10.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1374.9 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 1305.1 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 B2PLYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.307 |
|
|
|
| 2 |
C |
-0.154 |
|
|
|
| 3 |
C |
-0.154 |
|
|
|
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 |
1.993 |
1.993 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.524 |
0.000 |
0.000 |
| y |
0.000 |
-25.823 |
0.000 |
| z |
0.000 |
0.000 |
-25.306 |
|
| Traceless |
| | x | y | z |
| x |
3.041 |
0.000 |
0.000 |
| y |
0.000 |
-1.908 |
0.000 |
| z |
0.000 |
0.000 |
-1.133 |
|
| Polar |
| 3z2-r2 | -2.265 |
| x2-y2 | 3.300 |
| 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 |
4.020 |
0.000 |
0.000 |
| y |
0.000 |
5.701 |
0.000 |
| z |
0.000 |
0.000 |
6.775 |
<r2> (average value of r
2) Å
2
| <r2> |
39.620 |
| (<r2>)1/2 |
6.294 |