Vibrational Frequencies calculated at HF/6-31G(2df,p)
| 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 |
3297 |
2986 |
2.39 |
|
|
|
| 2 |
A1 |
2374 |
2150 |
40.96 |
|
|
|
| 3 |
A1 |
1527 |
1382 |
5.85 |
|
|
|
| 4 |
A1 |
1074 |
973 |
21.35 |
|
|
|
| 5 |
A1 |
1012 |
916 |
27.59 |
|
|
|
| 6 |
A2 |
790 |
715 |
0.00 |
|
|
|
| 7 |
B1 |
894 |
810 |
44.36 |
|
|
|
| 8 |
B1 |
565 |
512 |
29.70 |
|
|
|
| 9 |
B2 |
3384 |
3064 |
0.62 |
|
|
|
| 10 |
B2 |
2380 |
2155 |
112.53 |
|
|
|
| 11 |
B2 |
889 |
805 |
82.48 |
|
|
|
| 12 |
B2 |
514 |
465 |
8.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9349.8 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 8466.3 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 HF/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.468 |
|
|
|
| 2 |
Si |
0.111 |
|
|
|
| 3 |
H |
0.161 |
|
|
|
| 4 |
H |
0.161 |
|
|
|
| 5 |
H |
0.017 |
|
|
|
| 6 |
H |
0.017 |
|
|
|
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 |
0.746 |
0.746 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.673 |
0.000 |
0.000 |
| y |
0.000 |
-20.566 |
0.000 |
| z |
0.000 |
0.000 |
-20.114 |
|
| Traceless |
| | x | y | z |
| x |
-2.333 |
0.000 |
0.000 |
| y |
0.000 |
0.828 |
0.000 |
| z |
0.000 |
0.000 |
1.506 |
|
| Polar |
| 3z2-r2 | 3.012 |
| x2-y2 | -2.107 |
| 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 |
4.422 |
0.000 |
0.000 |
| y |
0.000 |
4.551 |
0.000 |
| z |
0.000 |
0.000 |
7.847 |
<r2> (average value of r
2) Å
2
| <r2> |
39.390 |
| (<r2>)1/2 |
6.276 |