Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3169 |
3016 |
7.68 |
|
|
|
2 |
A' |
3055 |
2908 |
35.31 |
|
|
|
3 |
A' |
1516 |
1443 |
12.64 |
|
|
|
4 |
A' |
1462 |
1391 |
1.77 |
|
|
|
5 |
A' |
1204 |
1146 |
16.85 |
|
|
|
6 |
A' |
1047 |
997 |
37.74 |
|
|
|
7 |
A' |
700 |
666 |
4.25 |
|
|
|
8 |
A' |
369 |
351 |
3.68 |
|
|
|
9 |
A" |
3143 |
2991 |
29.73 |
|
|
|
10 |
A" |
1472 |
1401 |
10.06 |
|
|
|
11 |
A" |
1177 |
1120 |
0.89 |
|
|
|
12 |
A" |
255 |
242 |
3.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9283.1 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 8835.6 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.318 |
|
|
|
2 |
Cl |
0.089 |
|
|
|
3 |
C |
-0.295 |
|
|
|
4 |
H |
0.181 |
|
|
|
5 |
H |
0.171 |
|
|
|
6 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.989 |
-0.188 |
0.000 |
1.998 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.381 |
2.229 |
0.000 |
y |
2.229 |
-24.619 |
0.000 |
z |
0.000 |
0.000 |
-25.445 |
|
Traceless |
| x | y | z |
x |
2.651 |
2.229 |
0.000 |
y |
2.229 |
-0.706 |
0.000 |
z |
0.000 |
0.000 |
-1.945 |
|
Polar |
3z2-r2 | -3.890 |
x2-y2 | 2.238 |
xy | 2.229 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.866 |
1.231 |
0.000 |
y |
1.231 |
4.741 |
0.000 |
z |
0.000 |
0.000 |
3.426 |
<r2> (average value of r
2) Å
2
<r2> |
67.520 |
(<r2>)1/2 |
8.217 |