Vibrational Frequencies calculated at BLYP/6-311G**
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' |
3033 |
3021 |
8.94 |
|
|
|
2 |
A' |
1425 |
1419 |
12.09 |
|
|
|
3 |
A' |
1298 |
1293 |
19.33 |
|
|
|
4 |
A' |
1208 |
1204 |
192.99 |
|
|
|
5 |
A' |
1065 |
1061 |
254.18 |
|
|
|
6 |
A' |
800 |
797 |
20.30 |
|
|
|
7 |
A' |
737 |
734 |
39.05 |
|
|
|
8 |
A' |
601 |
599 |
23.81 |
|
|
|
9 |
A' |
504 |
502 |
3.51 |
|
|
|
10 |
A' |
334 |
333 |
0.25 |
|
|
|
11 |
A' |
177 |
176 |
1.64 |
|
|
|
12 |
A" |
3095 |
3083 |
0.72 |
|
|
|
13 |
A" |
1242 |
1237 |
102.87 |
|
|
|
14 |
A" |
1062 |
1057 |
155.28 |
|
|
|
15 |
A" |
872 |
869 |
22.72 |
|
|
|
16 |
A" |
503 |
501 |
0.71 |
|
|
|
17 |
A" |
334 |
333 |
1.09 |
|
|
|
18 |
A" |
90 |
89 |
3.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9188.8 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 9153.0 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 BLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.349 |
|
|
|
2 |
C |
0.572 |
|
|
|
3 |
Cl |
-0.060 |
|
|
|
4 |
H |
0.185 |
|
|
|
5 |
H |
0.185 |
|
|
|
6 |
F |
-0.190 |
|
|
|
7 |
F |
-0.171 |
|
|
|
8 |
F |
-0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.097 |
1.508 |
0.000 |
1.865 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.592 |
-2.580 |
0.000 |
y |
-2.580 |
-40.308 |
0.000 |
z |
0.000 |
0.000 |
-40.075 |
|
Traceless |
| x | y | z |
x |
-1.401 |
-2.580 |
0.000 |
y |
-2.580 |
0.525 |
0.000 |
z |
0.000 |
0.000 |
0.875 |
|
Polar |
3z2-r2 | 1.751 |
x2-y2 | -1.284 |
xy | -2.580 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.033 |
1.119 |
0.000 |
y |
1.119 |
5.975 |
0.000 |
z |
0.000 |
0.000 |
4.095 |
<r2> (average value of r
2) Å
2
<r2> |
194.827 |
(<r2>)1/2 |
13.958 |