Vibrational Frequencies calculated at HF/Def2TZVPP
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' |
4046 |
3668 |
207.44 |
|
|
|
2 |
A' |
1488 |
1349 |
351.74 |
|
|
|
3 |
A' |
1358 |
1231 |
119.83 |
|
|
|
4 |
A' |
1213 |
1100 |
121.21 |
|
|
|
5 |
A' |
923 |
837 |
218.54 |
|
|
|
6 |
A' |
692 |
627 |
18.85 |
|
|
|
7 |
A' |
671 |
608 |
43.67 |
|
|
|
8 |
A' |
489 |
443 |
5.16 |
|
|
|
9 |
A" |
1420 |
1287 |
400.93 |
|
|
|
10 |
A" |
691 |
626 |
49.64 |
|
|
|
11 |
A" |
508 |
460 |
13.69 |
|
|
|
12 |
A" |
225 |
204 |
105.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6861.2 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 6219.0 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.410 |
|
|
|
2 |
O |
-0.441 |
|
|
|
3 |
O |
-0.294 |
|
|
|
4 |
O |
-0.463 |
|
|
|
5 |
O |
-0.463 |
|
|
|
6 |
H |
0.252 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.508 |
-1.483 |
0.000 |
2.913 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.419 |
-3.527 |
0.000 |
y |
-3.527 |
-35.201 |
0.000 |
z |
0.000 |
0.000 |
-37.147 |
|
Traceless |
| x | y | z |
x |
5.756 |
-3.527 |
0.000 |
y |
-3.527 |
-1.418 |
0.000 |
z |
0.000 |
0.000 |
-4.338 |
|
Polar |
3z2-r2 | -8.675 |
x2-y2 | 4.782 |
xy | -3.527 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.875 |
-0.131 |
0.000 |
y |
-0.131 |
4.001 |
0.000 |
z |
0.000 |
0.000 |
3.803 |
<r2> (average value of r
2) Å
2
<r2> |
89.792 |
(<r2>)1/2 |
9.476 |