Vibrational Frequencies calculated at LSDA/STO-3G
| 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 |
3387 |
3033 |
24.69 |
|
|
|
| 2 |
A1 |
2636 |
2361 |
0.12 |
|
|
|
| 3 |
A1 |
1560 |
1397 |
3.70 |
|
|
|
| 4 |
A1 |
1123 |
1006 |
15.43 |
|
|
|
| 5 |
A1 |
1014 |
908 |
43.32 |
|
|
|
| 6 |
A2 |
871 |
780 |
0.00 |
|
|
|
| 7 |
B1 |
843 |
755 |
20.26 |
|
|
|
| 8 |
B1 |
395 |
354 |
24.59 |
|
|
|
| 9 |
B2 |
3539 |
3169 |
0.98 |
|
|
|
| 10 |
B2 |
2698 |
2416 |
9.13 |
|
|
|
| 11 |
B2 |
948 |
849 |
61.36 |
|
|
|
| 12 |
B2 |
552 |
494 |
8.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9782.8 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 8760.5 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 LSDA/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.425 |
|
|
|
| 2 |
Si |
0.417 |
|
|
|
| 3 |
H |
0.081 |
|
|
|
| 4 |
H |
0.081 |
|
|
|
| 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 |
0.783 |
0.783 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.380 |
0.000 |
0.000 |
| y |
0.000 |
-18.018 |
0.000 |
| z |
0.000 |
0.000 |
-18.341 |
|
| Traceless |
| | x | y | z |
| x |
-0.200 |
0.000 |
0.000 |
| y |
0.000 |
0.342 |
0.000 |
| z |
0.000 |
0.000 |
-0.142 |
|
| Polar |
| 3z2-r2 | -0.284 |
| x2-y2 | -0.362 |
| 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 |
0.814 |
0.000 |
0.000 |
| y |
0.000 |
2.245 |
0.000 |
| z |
0.000 |
0.000 |
4.048 |
<r2> (average value of r
2) Å
2
| <r2> |
37.267 |
| (<r2>)1/2 |
6.105 |