Vibrational Frequencies calculated at HF/aug-cc-pCVTZ
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 |
2387 |
2387 |
78.84 |
207.80 |
0.03 |
0.07 |
2 |
A1 |
1035 |
1035 |
128.82 |
4.96 |
0.72 |
0.84 |
3 |
A1 |
544 |
544 |
53.48 |
13.25 |
0.04 |
0.08 |
4 |
A1 |
199 |
199 |
3.37 |
1.64 |
0.61 |
0.76 |
5 |
A2 |
770 |
770 |
0.00 |
3.40 |
0.75 |
0.86 |
6 |
B1 |
2392 |
2392 |
98.28 |
59.73 |
0.75 |
0.86 |
7 |
B1 |
642 |
642 |
43.47 |
0.82 |
0.75 |
0.86 |
8 |
B2 |
950 |
950 |
275.37 |
1.35 |
0.75 |
0.86 |
9 |
B2 |
602 |
602 |
164.80 |
2.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4760.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4760.2 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/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.202 |
|
|
|
2 |
H |
-0.233 |
|
|
|
3 |
H |
-0.233 |
|
|
|
4 |
Cl |
-0.368 |
|
|
|
5 |
Cl |
-0.368 |
|
|
|
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 |
1.411 |
1.411 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.475 |
0.000 |
0.000 |
y |
0.000 |
-42.053 |
0.000 |
z |
0.000 |
0.000 |
-38.240 |
|
Traceless |
| x | y | z |
x |
0.671 |
0.000 |
0.000 |
y |
0.000 |
-3.195 |
0.000 |
z |
0.000 |
0.000 |
2.524 |
|
Polar |
3z2-r2 | 5.048 |
x2-y2 | 2.577 |
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 |
6.460 |
0.000 |
0.000 |
y |
0.000 |
8.596 |
0.000 |
z |
0.000 |
0.000 |
7.209 |
<r2> (average value of r
2) Å
2
<r2> |
142.194 |
(<r2>)1/2 |
11.925 |