Vibrational Frequencies calculated at B2PLYP/aug-cc-pVTZ
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 |
2303 |
2214 |
63.27 |
|
|
|
2 |
A1 |
964 |
926 |
107.54 |
|
|
|
3 |
A1 |
521 |
500 |
42.24 |
|
|
|
4 |
A1 |
184 |
177 |
2.70 |
|
|
|
5 |
A2 |
713 |
685 |
0.00 |
|
|
|
6 |
B1 |
2320 |
2229 |
77.06 |
|
|
|
7 |
B1 |
599 |
576 |
32.13 |
|
|
|
8 |
B2 |
880 |
846 |
235.82 |
|
|
|
9 |
B2 |
579 |
557 |
138.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4531.5 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 4354.8 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.953 |
|
|
|
2 |
H |
-0.165 |
|
|
|
3 |
H |
-0.165 |
|
|
|
4 |
Cl |
-0.312 |
|
|
|
5 |
Cl |
-0.312 |
|
|
|
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 |
1.328 |
1.328 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.473 |
0.000 |
-0.022 |
y |
0.000 |
-41.755 |
0.000 |
z |
-0.022 |
0.000 |
-38.211 |
|
Traceless |
| x | y | z |
x |
0.510 |
0.000 |
-0.022 |
y |
0.000 |
-2.912 |
0.000 |
z |
-0.022 |
0.000 |
2.402 |
|
Polar |
3z2-r2 | 4.805 |
x2-y2 | 2.282 |
xy | 0.000 |
xz | -0.022 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.854 |
0.000 |
0.018 |
y |
0.000 |
9.415 |
0.000 |
z |
0.018 |
0.000 |
7.735 |
<r2> (average value of r
2) Å
2
<r2> |
143.379 |
(<r2>)1/2 |
11.974 |