Vibrational Frequencies calculated at BLYP/STO-3G
| 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 |
3216 |
2975 |
0.83 |
|
|
|
| 2 |
A1 |
2568 |
2376 |
14.12 |
|
|
|
| 3 |
A1 |
1486 |
1375 |
2.18 |
|
|
|
| 4 |
A1 |
1052 |
973 |
236.95 |
|
|
|
| 5 |
A1 |
772 |
715 |
0.42 |
|
|
|
| 6 |
A2 |
170 |
158 |
0.00 |
|
|
|
| 7 |
E |
3375 |
3123 |
2.35 |
|
|
|
| 7 |
E |
3375 |
3123 |
2.35 |
|
|
|
| 8 |
E |
2624 |
2428 |
30.99 |
|
|
|
| 8 |
E |
2624 |
2428 |
30.99 |
|
|
|
| 9 |
E |
1661 |
1537 |
1.45 |
|
|
|
| 9 |
E |
1661 |
1537 |
1.45 |
|
|
|
| 10 |
E |
1099 |
1017 |
42.81 |
|
|
|
| 10 |
E |
1099 |
1017 |
42.81 |
|
|
|
| 11 |
E |
1006 |
930 |
62.54 |
|
|
|
| 11 |
E |
1006 |
930 |
62.54 |
|
|
|
| 12 |
E |
614 |
568 |
14.26 |
|
|
|
| 12 |
E |
614 |
568 |
14.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15010.7 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 13887.9 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 BLYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.380 |
|
|
|
| 2 |
Si |
0.579 |
|
|
|
| 3 |
H |
0.066 |
|
|
|
| 4 |
H |
0.066 |
|
|
|
| 5 |
H |
0.066 |
|
|
|
| 6 |
H |
-0.133 |
|
|
|
| 7 |
H |
-0.133 |
|
|
|
| 8 |
H |
-0.133 |
|
|
|
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 |
-0.156 |
0.156 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.689 |
0.000 |
0.000 |
| y |
0.000 |
-20.689 |
0.000 |
| z |
0.000 |
0.000 |
-21.024 |
|
| Traceless |
| | x | y | z |
| x |
0.168 |
0.000 |
0.000 |
| y |
0.000 |
0.168 |
0.000 |
| z |
0.000 |
0.000 |
-0.335 |
|
| Polar |
| 3z2-r2 | -0.670 |
| 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 |
2.248 |
0.000 |
0.000 |
| y |
0.000 |
2.248 |
0.000 |
| z |
0.000 |
0.000 |
2.662 |
<r2> (average value of r
2) Å
2
| <r2> |
48.963 |
| (<r2>)1/2 |
6.997 |