Vibrational Frequencies calculated at HF/aug-cc-pVQZ
| 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 |
3282 |
2982 |
1.86 |
|
|
|
| 2 |
A1 |
2373 |
2156 |
48.05 |
|
|
|
| 3 |
A1 |
1522 |
1383 |
11.94 |
|
|
|
| 4 |
A1 |
1069 |
971 |
39.17 |
|
|
|
| 5 |
A1 |
1011 |
918 |
17.94 |
|
|
|
| 6 |
A2 |
778 |
707 |
0.00 |
|
|
|
| 7 |
B1 |
882 |
802 |
55.89 |
|
|
|
| 8 |
B1 |
579 |
526 |
27.02 |
|
|
|
| 9 |
B2 |
3366 |
3058 |
0.27 |
|
|
|
| 10 |
B2 |
2379 |
2161 |
104.71 |
|
|
|
| 11 |
B2 |
890 |
808 |
74.30 |
|
|
|
| 12 |
B2 |
518 |
471 |
10.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9324.8 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 8471.6 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/aug-cc-pVQZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-1.429 |
|
|
|
| 2 |
Si |
1.122 |
|
|
|
| 3 |
H |
0.423 |
|
|
|
| 4 |
H |
0.423 |
|
|
|
| 5 |
H |
-0.269 |
|
|
|
| 6 |
H |
-0.269 |
|
|
|
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 |
1.130 |
1.130 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.256 |
0.000 |
0.000 |
| y |
0.000 |
-20.922 |
0.000 |
| z |
0.000 |
0.000 |
-20.586 |
|
| Traceless |
| | x | y | z |
| x |
-2.502 |
0.000 |
0.000 |
| y |
0.000 |
0.999 |
0.000 |
| z |
0.000 |
0.000 |
1.503 |
|
| Polar |
| 3z2-r2 | 3.007 |
| x2-y2 | -2.334 |
| 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 |
6.316 |
0.000 |
0.000 |
| y |
0.000 |
5.751 |
0.000 |
| z |
0.000 |
0.000 |
8.878 |
<r2> (average value of r
2) Å
2
| <r2> |
39.692 |
| (<r2>)1/2 |
6.300 |