Vibrational Frequencies calculated at PBEPBEultrafine/6-311+G(3df,2p)
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' |
1107 |
1107 |
223.73 |
2.04 |
0.74 |
0.85 |
2 |
A' |
577 |
577 |
8.63 |
16.27 |
0.06 |
0.11 |
3 |
A' |
453 |
453 |
0.24 |
1.29 |
0.43 |
0.60 |
4 |
A' |
277 |
277 |
0.06 |
3.30 |
0.55 |
0.71 |
5 |
A" |
877 |
877 |
284.35 |
1.28 |
0.75 |
0.86 |
6 |
A" |
370 |
370 |
0.07 |
2.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1830.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1830.4 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 PBEPBEultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.244 |
|
|
|
2 |
F |
-0.118 |
|
|
|
3 |
Cl |
-0.063 |
|
|
|
4 |
Cl |
-0.063 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.105 |
-0.394 |
0.000 |
0.408 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.125 |
0.317 |
0.000 |
y |
0.317 |
-35.924 |
0.000 |
z |
0.000 |
0.000 |
-33.940 |
|
Traceless |
| x | y | z |
x |
-1.192 |
0.317 |
0.000 |
y |
0.317 |
-0.891 |
0.000 |
z |
0.000 |
0.000 |
2.084 |
|
Polar |
3z2-r2 | 4.168 |
x2-y2 | -0.201 |
xy | 0.317 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.102 |
-0.316 |
0.000 |
y |
-0.316 |
6.128 |
0.000 |
z |
0.000 |
0.000 |
8.769 |
<r2> (average value of r
2) Å
2
<r2> |
128.724 |
(<r2>)1/2 |
11.346 |