Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A' |
2040 |
1955 |
290.27 |
211.01 |
0.40 |
0.57 |
2 |
A' |
817 |
783 |
49.48 |
29.32 |
0.75 |
0.85 |
3 |
A' |
511 |
490 |
102.02 |
20.60 |
0.42 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1684.2 cm
-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 1613.8 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 B2PLYP=FULLultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.332 |
|
|
|
2 |
Cl |
-0.240 |
|
|
|
3 |
H |
-0.092 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.231 |
1.291 |
0.000 |
1.312 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.600 |
-0.867 |
-0.006 |
y |
-0.867 |
-26.687 |
-0.019 |
z |
-0.006 |
-0.019 |
-24.154 |
|
Traceless |
| x | y | z |
x |
-3.180 |
-0.867 |
-0.006 |
y |
-0.867 |
-0.309 |
-0.019 |
z |
-0.006 |
-0.019 |
3.489 |
|
Polar |
3z2-r2 | 6.978 |
x2-y2 | -1.913 |
xy | -0.867 |
xz | -0.006 |
yz | -0.019 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.000 |
-0.385 |
-0.000 |
y |
-0.385 |
7.070 |
0.001 |
z |
-0.000 |
0.001 |
3.836 |
<r2> (average value of r
2) Å
2
<r2> |
54.871 |
(<r2>)1/2 |
7.407 |