Vibrational Frequencies calculated at HF/CEP-121G*
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 |
2325 |
2100 |
101.19 |
|
|
|
2 |
A1 |
1662 |
1502 |
54.72 |
|
|
|
3 |
A1 |
1019 |
920 |
102.55 |
|
|
|
4 |
A1 |
735 |
664 |
61.76 |
|
|
|
5 |
A2 |
899 |
812 |
0.00 |
|
|
|
6 |
B1 |
1682 |
1520 |
114.12 |
|
|
|
7 |
B1 |
940 |
849 |
186.77 |
|
|
|
8 |
B2 |
2328 |
2103 |
198.25 |
|
|
|
9 |
B2 |
810 |
732 |
141.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6199.4 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 5600.5 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 HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.306 |
|
|
|
2 |
H |
-0.077 |
|
|
|
3 |
H |
-0.077 |
|
|
|
4 |
H |
-0.077 |
|
|
|
5 |
H |
-0.077 |
|
|
|
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 |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.478 |
0.000 |
0.000 |
y |
0.000 |
-15.478 |
0.000 |
z |
0.000 |
0.000 |
-15.478 |
|
Traceless |
| x | y | z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
|
Polar |
3z2-r2 | 0.000 |
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 |
3.497 |
0.000 |
0.000 |
y |
0.000 |
3.497 |
0.000 |
z |
0.000 |
0.000 |
3.497 |
<r2> (average value of r
2) Å
2
<r2> |
18.530 |
(<r2>)1/2 |
4.305 |