Vibrational Frequencies calculated at B3PW91/6-31G*
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' |
3680 |
3520 |
113.39 |
|
|
|
2 |
A' |
1316 |
1259 |
177.03 |
|
|
|
3 |
A' |
1197 |
1145 |
123.71 |
|
|
|
4 |
A' |
1006 |
962 |
93.27 |
|
|
|
5 |
A' |
709 |
678 |
165.34 |
|
|
|
6 |
A' |
529 |
506 |
20.64 |
|
|
|
7 |
A' |
509 |
487 |
8.91 |
|
|
|
8 |
A' |
370 |
354 |
4.91 |
|
|
|
9 |
A" |
1220 |
1167 |
249.81 |
|
|
|
10 |
A" |
535 |
511 |
30.77 |
|
|
|
11 |
A" |
378 |
362 |
19.57 |
|
|
|
12 |
A" |
167 |
160 |
90.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5807.0 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5555.6 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.505 |
|
|
|
2 |
O |
-0.438 |
|
|
|
3 |
O |
-0.618 |
|
|
|
4 |
O |
-0.453 |
|
|
|
5 |
O |
-0.453 |
|
|
|
6 |
H |
0.458 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.859 |
-1.536 |
0.000 |
2.411 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.218 |
-3.676 |
0.000 |
y |
-3.676 |
-34.935 |
0.000 |
z |
0.000 |
0.000 |
-36.915 |
|
Traceless |
| x | y | z |
x |
4.707 |
-3.676 |
0.000 |
y |
-3.676 |
-0.868 |
0.000 |
z |
0.000 |
0.000 |
-3.839 |
|
Polar |
3z2-r2 | -7.678 |
x2-y2 | 3.717 |
xy | -3.676 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.337 |
-0.166 |
0.000 |
y |
-0.166 |
4.351 |
0.000 |
z |
0.000 |
0.000 |
4.029 |
<r2> (average value of r
2) Å
2
<r2> |
98.525 |
(<r2>)1/2 |
9.926 |