Vibrational Frequencies calculated at B1B95/6-31G
| 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 |
3200 |
3051 |
0.29 |
|
|
|
| 2 |
A1 |
2222 |
2119 |
38.78 |
|
|
|
| 3 |
A1 |
1441 |
1375 |
6.78 |
|
|
|
| 4 |
A1 |
980 |
934 |
9.14 |
|
|
|
| 5 |
A1 |
889 |
848 |
37.93 |
|
|
|
| 6 |
A2 |
752 |
717 |
0.00 |
|
|
|
| 7 |
B1 |
843 |
804 |
76.19 |
|
|
|
| 8 |
B1 |
439 |
419 |
11.30 |
|
|
|
| 9 |
B2 |
3304 |
3151 |
0.82 |
|
|
|
| 10 |
B2 |
2253 |
2149 |
135.05 |
|
|
|
| 11 |
B2 |
881 |
841 |
76.95 |
|
|
|
| 12 |
B2 |
486 |
464 |
9.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8844.9 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 8435.4 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 B1B95/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.622 |
|
|
|
| 2 |
Si |
0.417 |
|
|
|
| 3 |
H |
0.183 |
|
|
|
| 4 |
H |
0.183 |
|
|
|
| 5 |
H |
-0.080 |
|
|
|
| 6 |
H |
-0.080 |
|
|
|
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 |
0.237 |
0.237 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.847 |
0.000 |
0.000 |
| y |
0.000 |
-20.481 |
0.000 |
| z |
0.000 |
0.000 |
-19.930 |
|
| Traceless |
| | x | y | z |
| x |
-2.641 |
0.000 |
0.000 |
| y |
0.000 |
0.907 |
0.000 |
| z |
0.000 |
0.000 |
1.734 |
|
| Polar |
| 3z2-r2 | 3.469 |
| x2-y2 | -2.366 |
| 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 |
3.502 |
0.000 |
0.000 |
| y |
0.000 |
4.449 |
0.000 |
| z |
0.000 |
0.000 |
7.684 |
<r2> (average value of r
2) Å
2
| <r2> |
40.323 |
| (<r2>)1/2 |
6.350 |