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 |
3330 |
2990 |
13.42 |
|
|
|
| 2 |
A1 |
2357 |
2116 |
47.38 |
|
|
|
| 3 |
A1 |
1531 |
1375 |
13.51 |
|
|
|
| 4 |
A1 |
1044 |
938 |
38.10 |
|
|
|
| 5 |
A1 |
993 |
892 |
17.13 |
|
|
|
| 6 |
A2 |
781 |
702 |
0.00 |
|
|
|
| 7 |
B1 |
882 |
792 |
65.71 |
|
|
|
| 8 |
B1 |
531 |
477 |
22.03 |
|
|
|
| 9 |
B2 |
3421 |
3072 |
6.68 |
|
|
|
| 10 |
B2 |
2366 |
2125 |
137.60 |
|
|
|
| 11 |
B2 |
901 |
809 |
84.04 |
|
|
|
| 12 |
B2 |
501 |
450 |
8.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9319.2 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 8368.6 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 |
-0.443 |
|
|
|
| 2 |
Si |
0.009 |
|
|
|
| 3 |
H |
0.190 |
|
|
|
| 4 |
H |
0.190 |
|
|
|
| 5 |
H |
0.027 |
|
|
|
| 6 |
H |
0.027 |
|
|
|
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 |
1.032 |
1.032 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.045 |
0.000 |
0.000 |
| y |
0.000 |
-19.064 |
0.000 |
| z |
0.000 |
0.000 |
-18.737 |
|
| Traceless |
| | x | y | z |
| x |
-3.144 |
0.000 |
0.000 |
| y |
0.000 |
1.326 |
0.000 |
| z |
0.000 |
0.000 |
1.818 |
|
| Polar |
| 3z2-r2 | 3.635 |
| x2-y2 | -2.980 |
| 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 |
4.193 |
0.000 |
0.000 |
| y |
0.000 |
3.850 |
0.000 |
| z |
0.000 |
0.000 |
7.968 |
<r2> (average value of r
2) Å
2
| <r2> |
33.498 |
| (<r2>)1/2 |
5.788 |