Vibrational Frequencies calculated at HF/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 |
A' |
2137 |
1949 |
313.55 |
229.68 |
0.34 |
0.51 |
2 |
A' |
863 |
787 |
56.93 |
6.63 |
0.15 |
0.26 |
3 |
A' |
506 |
462 |
137.77 |
15.06 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 1752.9 cm
-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 1598.7 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.510 |
|
|
|
2 |
Cl |
-0.461 |
|
|
|
3 |
H |
-0.048 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.443 |
1.535 |
0.000 |
1.597 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.111 |
-1.312 |
0.000 |
y |
-1.312 |
-27.486 |
0.000 |
z |
0.000 |
0.000 |
-24.491 |
|
Traceless |
| x | y | z |
x |
-3.122 |
-1.312 |
0.000 |
y |
-1.312 |
-0.686 |
0.000 |
z |
0.000 |
0.000 |
3.808 |
|
Polar |
3z2-r2 | 7.616 |
x2-y2 | -1.624 |
xy | -1.312 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.325 |
-0.160 |
0.000 |
y |
-0.160 |
8.156 |
0.000 |
z |
0.000 |
0.000 |
5.740 |
<r2> (average value of r
2) Å
2
<r2> |
55.362 |
(<r2>)1/2 |
7.441 |