Vibrational Frequencies calculated at mPW1PW91/3-21G*
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' |
3198 |
3037 |
5.46 |
|
|
|
2 |
A' |
1355 |
1287 |
12.77 |
|
|
|
3 |
A' |
1117 |
1061 |
130.08 |
|
|
|
4 |
A' |
717 |
681 |
48.72 |
|
|
|
5 |
A' |
432 |
410 |
3.22 |
|
|
|
6 |
A' |
279 |
265 |
0.43 |
|
|
|
7 |
A" |
1310 |
1244 |
45.82 |
|
|
|
8 |
A" |
733 |
696 |
275.45 |
|
|
|
9 |
A" |
344 |
327 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4742.9 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 4503.8 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.125 |
|
|
|
2 |
H |
0.310 |
|
|
|
3 |
F |
-0.255 |
|
|
|
4 |
Cl |
0.035 |
|
|
|
5 |
Cl |
0.035 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.374 |
0.701 |
0.000 |
1.542 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.918 |
-2.067 |
0.000 |
y |
-2.067 |
-35.743 |
0.000 |
z |
0.000 |
0.000 |
-36.763 |
|
Traceless |
| x | y | z |
x |
0.335 |
-2.067 |
0.000 |
y |
-2.067 |
0.597 |
0.000 |
z |
0.000 |
0.000 |
-0.932 |
|
Polar |
3z2-r2 | -1.864 |
x2-y2 | -0.175 |
xy | -2.067 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.894 |
0.192 |
0.000 |
y |
0.192 |
3.844 |
0.000 |
z |
0.000 |
0.000 |
5.983 |
<r2> (average value of r
2) Å
2
<r2> |
133.355 |
(<r2>)1/2 |
11.548 |