Vibrational Frequencies calculated at HF/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 |
A1g |
2267 |
2047 |
0.00 |
|
|
|
2 |
A1g |
967 |
873 |
0.00 |
|
|
|
3 |
A1g |
439 |
396 |
0.00 |
|
|
|
4 |
A1u |
124 |
112 |
0.00 |
|
|
|
5 |
A2u |
2251 |
2032 |
216.52 |
|
|
|
6 |
A2u |
898 |
810 |
679.54 |
|
|
|
7 |
Eg |
2260 |
2041 |
0.00 |
|
|
|
7 |
Eg |
2260 |
2041 |
0.00 |
|
|
|
8 |
Eg |
999 |
902 |
0.00 |
|
|
|
8 |
Eg |
999 |
902 |
0.00 |
|
|
|
9 |
Eg |
676 |
610 |
0.00 |
|
|
|
9 |
Eg |
676 |
610 |
0.00 |
|
|
|
10 |
Eu |
2271 |
2050 |
400.49 |
|
|
|
10 |
Eu |
2271 |
2050 |
400.49 |
|
|
|
11 |
Eu |
1011 |
913 |
137.24 |
|
|
|
11 |
Eu |
1011 |
913 |
137.24 |
|
|
|
12 |
Eu |
419 |
378 |
37.73 |
|
|
|
12 |
Eu |
419 |
378 |
37.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11108.3 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 10029.6 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.514 |
|
|
|
2 |
Si |
0.514 |
|
|
|
3 |
H |
-0.171 |
|
|
|
4 |
H |
-0.171 |
|
|
|
5 |
H |
-0.171 |
|
|
|
6 |
H |
-0.171 |
|
|
|
7 |
H |
-0.171 |
|
|
|
8 |
H |
-0.171 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.825 |
0.000 |
0.000 |
y |
0.000 |
-32.825 |
0.000 |
z |
0.000 |
0.000 |
-34.139 |
|
Traceless |
| x | y | z |
x |
0.657 |
0.000 |
0.000 |
y |
0.000 |
0.657 |
0.000 |
z |
0.000 |
0.000 |
-1.314 |
|
Polar |
3z2-r2 | -2.627 |
x2-y2 | 0.000 |
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 |
6.467 |
0.000 |
0.000 |
y |
0.000 |
6.467 |
0.000 |
z |
0.000 |
0.000 |
8.888 |
<r2> (average value of r
2) Å
2
<r2> |
89.326 |
(<r2>)1/2 |
9.451 |