Vibrational Frequencies calculated at HF/CEP-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 |
3338 |
3009 |
12.39 |
|
|
|
| 2 |
A1 |
2286 |
2061 |
47.45 |
|
|
|
| 3 |
A1 |
1542 |
1390 |
16.39 |
|
|
|
| 4 |
A1 |
1026 |
925 |
18.92 |
|
|
|
| 5 |
A1 |
934 |
842 |
32.76 |
|
|
|
| 6 |
A2 |
808 |
729 |
0.00 |
|
|
|
| 7 |
B1 |
958 |
864 |
96.17 |
|
|
|
| 8 |
B1 |
529 |
477 |
10.23 |
|
|
|
| 9 |
B2 |
3444 |
3105 |
7.92 |
|
|
|
| 10 |
B2 |
2301 |
2074 |
171.54 |
|
|
|
| 11 |
B2 |
969 |
874 |
85.97 |
|
|
|
| 12 |
B2 |
533 |
481 |
22.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9334.1 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 8413.8 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 HF/CEP-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.564 |
|
|
|
| 2 |
Si |
0.332 |
|
|
|
| 3 |
H |
0.192 |
|
|
|
| 4 |
H |
0.192 |
|
|
|
| 5 |
H |
-0.076 |
|
|
|
| 6 |
H |
-0.076 |
|
|
|
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 |
0.747 |
0.747 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.479 |
0.000 |
0.000 |
| y |
0.000 |
-19.824 |
0.000 |
| z |
0.000 |
0.000 |
-19.588 |
|
| Traceless |
| | x | y | z |
| x |
-2.773 |
0.000 |
0.000 |
| y |
0.000 |
1.209 |
0.000 |
| z |
0.000 |
0.000 |
1.564 |
|
| Polar |
| 3z2-r2 | 3.128 |
| x2-y2 | -2.655 |
| 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 |
3.800 |
0.000 |
0.000 |
| y |
0.000 |
3.876 |
0.000 |
| z |
0.000 |
0.000 |
8.452 |
<r2> (average value of r
2) Å
2
| <r2> |
34.108 |
| (<r2>)1/2 |
5.840 |