Vibrational Frequencies calculated at HF/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 |
3653 |
2982 |
26.88 |
|
|
|
| 2 |
A1 |
2883 |
2354 |
0.04 |
|
|
|
| 3 |
A1 |
1770 |
1445 |
2.31 |
|
|
|
| 4 |
A1 |
1260 |
1029 |
38.56 |
|
|
|
| 5 |
A1 |
1150 |
939 |
56.13 |
|
|
|
| 6 |
A2 |
976 |
797 |
0.00 |
|
|
|
| 7 |
B1 |
988 |
807 |
4.87 |
|
|
|
| 8 |
B1 |
528 |
431 |
61.51 |
|
|
|
| 9 |
B2 |
3808 |
3109 |
0.31 |
|
|
|
| 10 |
B2 |
2933 |
2395 |
16.28 |
|
|
|
| 11 |
B2 |
1054 |
861 |
78.13 |
|
|
|
| 12 |
B2 |
619 |
505 |
22.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10810.6 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 8826.9 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.426 |
|
|
|
| 2 |
Si |
0.639 |
|
|
|
| 3 |
H |
0.039 |
|
|
|
| 4 |
H |
0.039 |
|
|
|
| 5 |
H |
-0.146 |
|
|
|
| 6 |
H |
-0.146 |
|
|
|
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 |
1.107 |
1.107 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.064 |
0.000 |
0.000 |
| y |
0.000 |
-18.921 |
0.000 |
| z |
0.000 |
0.000 |
-19.676 |
|
| Traceless |
| | x | y | z |
| x |
1.235 |
0.000 |
0.000 |
| y |
0.000 |
-0.051 |
0.000 |
| z |
0.000 |
0.000 |
-1.183 |
|
| Polar |
| 3z2-r2 | -2.367 |
| x2-y2 | 0.858 |
| 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 |
0.726 |
0.000 |
0.000 |
| y |
0.000 |
2.170 |
0.000 |
| z |
0.000 |
0.000 |
4.492 |
<r2> (average value of r
2) Å
2
| <r2> |
36.695 |
| (<r2>)1/2 |
6.058 |