Vibrational Frequencies calculated at HF/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' |
3972 |
3569 |
217.53 |
|
|
|
2 |
A' |
1454 |
1307 |
191.40 |
|
|
|
3 |
A' |
1310 |
1177 |
207.16 |
|
|
|
4 |
A' |
1100 |
988 |
145.86 |
|
|
|
5 |
A' |
879 |
790 |
163.03 |
|
|
|
6 |
A' |
628 |
564 |
22.38 |
|
|
|
7 |
A' |
612 |
550 |
50.61 |
|
|
|
8 |
A' |
444 |
399 |
4.85 |
|
|
|
9 |
A" |
1310 |
1177 |
334.10 |
|
|
|
10 |
A" |
632 |
568 |
60.95 |
|
|
|
11 |
A" |
464 |
417 |
19.45 |
|
|
|
12 |
A" |
197 |
177 |
114.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6501.6 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 5841.7 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.915 |
|
|
|
2 |
O |
-0.558 |
|
|
|
3 |
O |
-0.704 |
|
|
|
4 |
O |
-0.581 |
|
|
|
5 |
O |
-0.581 |
|
|
|
6 |
H |
0.510 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.558 |
-1.632 |
0.000 |
3.034 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.073 |
-3.859 |
0.000 |
y |
-3.859 |
-35.939 |
0.000 |
z |
0.000 |
0.000 |
-38.008 |
|
Traceless |
| x | y | z |
x |
5.900 |
-3.859 |
0.000 |
y |
-3.859 |
-1.399 |
0.000 |
z |
0.000 |
0.000 |
-4.502 |
|
Polar |
3z2-r2 | -9.004 |
x2-y2 | 4.866 |
xy | -3.859 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.670 |
-0.158 |
0.000 |
y |
-0.158 |
3.704 |
0.000 |
z |
0.000 |
0.000 |
3.436 |
<r2> (average value of r
2) Å
2
<r2> |
93.836 |
(<r2>)1/2 |
9.687 |