Vibrational Frequencies calculated at BLYP/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' |
3137 |
3113 |
4.95 |
|
|
|
2 |
A' |
1267 |
1257 |
16.01 |
|
|
|
3 |
A' |
1013 |
1006 |
171.55 |
|
|
|
4 |
A' |
640 |
636 |
52.35 |
|
|
|
5 |
A' |
391 |
388 |
3.82 |
|
|
|
6 |
A' |
241 |
239 |
0.37 |
|
|
|
7 |
A" |
1193 |
1184 |
55.88 |
|
|
|
8 |
A" |
649 |
645 |
289.05 |
|
|
|
9 |
A" |
316 |
314 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4424.2 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 4390.6 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.142 |
|
|
|
2 |
H |
0.237 |
|
|
|
3 |
F |
-0.215 |
|
|
|
4 |
Cl |
0.060 |
|
|
|
5 |
Cl |
0.060 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.383 |
1.006 |
0.000 |
1.710 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.041 |
-2.129 |
0.000 |
y |
-2.129 |
-35.987 |
0.000 |
z |
0.000 |
0.000 |
-37.842 |
|
Traceless |
| x | y | z |
x |
0.874 |
-2.129 |
0.000 |
y |
-2.129 |
0.954 |
0.000 |
z |
0.000 |
0.000 |
-1.828 |
|
Polar |
3z2-r2 | -3.657 |
x2-y2 | -0.054 |
xy | -2.129 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.688 |
0.331 |
0.000 |
y |
0.331 |
4.001 |
0.000 |
z |
0.000 |
0.000 |
6.961 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |