Vibrational Frequencies calculated at B3LYPultrafine/daug-cc-pVDZ
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 |
2227 |
2227 |
51.17 |
318.54 |
0.01 |
0.01 |
2 |
A1 |
927 |
927 |
240.64 |
2.19 |
0.58 |
0.73 |
3 |
A1 |
517 |
517 |
67.90 |
13.95 |
0.13 |
0.24 |
4 |
E |
2245 |
2245 |
90.21 |
75.32 |
0.75 |
0.86 |
4 |
E |
2245 |
2245 |
90.23 |
75.26 |
0.75 |
0.86 |
5 |
E |
942 |
942 |
54.33 |
8.29 |
0.75 |
0.86 |
5 |
E |
942 |
942 |
54.33 |
8.30 |
0.75 |
0.86 |
6 |
E |
646 |
646 |
20.46 |
3.31 |
0.75 |
0.86 |
6 |
E |
646 |
646 |
20.45 |
3.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5668.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5668.5 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 B3LYPultrafine/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-0.869 |
|
|
|
2 |
Cl |
-0.352 |
|
|
|
3 |
H |
0.407 |
|
|
|
4 |
H |
0.407 |
|
|
|
5 |
H |
0.407 |
|
|
|
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 |
-1.642 |
1.642 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.172 |
0.000 |
0.000 |
y |
0.000 |
-28.172 |
0.000 |
z |
0.000 |
0.000 |
-27.308 |
|
Traceless |
| x | y | z |
x |
-0.432 |
0.000 |
0.000 |
y |
0.000 |
-0.432 |
0.000 |
z |
0.000 |
0.000 |
0.865 |
|
Polar |
3z2-r2 | 1.729 |
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 |
5.968 |
0.000 |
0.000 |
y |
0.000 |
5.968 |
0.000 |
z |
0.000 |
0.000 |
7.618 |
<r2> (average value of r
2) Å
2
<r2> |
64.526 |
(<r2>)1/2 |
8.033 |