Vibrational Frequencies calculated at LSDA/cc-pCVDZ
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' |
3574 |
3574 |
119.59 |
|
|
|
2 |
A' |
1261 |
1261 |
195.77 |
|
|
|
3 |
A' |
1109 |
1109 |
88.00 |
|
|
|
4 |
A' |
985 |
985 |
86.02 |
|
|
|
5 |
A' |
692 |
692 |
159.82 |
|
|
|
6 |
A' |
505 |
505 |
12.25 |
|
|
|
7 |
A' |
492 |
492 |
16.41 |
|
|
|
8 |
A' |
358 |
358 |
5.47 |
|
|
|
9 |
A" |
1207 |
1207 |
234.87 |
|
|
|
10 |
A" |
507 |
507 |
26.07 |
|
|
|
11 |
A" |
369 |
369 |
15.32 |
|
|
|
12 |
A" |
132 |
132 |
77.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5595.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5595.2 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 LSDA/cc-pCVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.902 |
|
|
|
2 |
O |
-0.275 |
|
|
|
3 |
O |
-0.271 |
|
|
|
4 |
O |
-0.289 |
|
|
|
5 |
O |
-0.289 |
|
|
|
6 |
H |
0.222 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.645 |
-1.465 |
0.000 |
2.203 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.310 |
-3.455 |
0.000 |
y |
-3.455 |
-34.620 |
0.000 |
z |
0.000 |
0.000 |
-36.555 |
|
Traceless |
| x | y | z |
x |
4.278 |
-3.455 |
0.000 |
y |
-3.455 |
-0.687 |
0.000 |
z |
0.000 |
0.000 |
-3.590 |
|
Polar |
3z2-r2 | -7.180 |
x2-y2 | 3.310 |
xy | -3.455 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.203 |
-0.195 |
0.000 |
y |
-0.195 |
4.361 |
0.000 |
z |
0.000 |
0.000 |
3.991 |
<r2> (average value of r
2) Å
2
<r2> |
99.223 |
(<r2>)1/2 |
9.961 |