Vibrational Frequencies calculated at B3LYPultrafine/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 |
3166 |
3060 |
15.43 |
98.75 |
0.29 |
0.45 |
2 |
A |
1317 |
1272 |
54.51 |
4.87 |
0.74 |
0.85 |
3 |
A |
1166 |
1126 |
209.93 |
2.98 |
0.47 |
0.64 |
4 |
A |
850 |
821 |
56.77 |
3.90 |
0.67 |
0.80 |
5 |
A |
726 |
702 |
52.04 |
12.50 |
0.21 |
0.34 |
6 |
A |
404 |
390 |
1.01 |
3.85 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 3814.2 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 3685.7 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 B3LYPultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.047 |
|
|
|
2 |
H |
0.242 |
|
|
|
3 |
F |
-0.168 |
|
|
|
4 |
Cl |
-0.028 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.125 |
1.211 |
0.468 |
1.304 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.420 |
1.416 |
0.240 |
y |
1.416 |
-22.354 |
0.706 |
z |
0.240 |
0.706 |
-24.073 |
|
Traceless |
| x | y | z |
x |
-1.207 |
1.416 |
0.240 |
y |
1.416 |
1.893 |
0.706 |
z |
0.240 |
0.706 |
-0.686 |
|
Polar |
3z2-r2 | -1.373 |
x2-y2 | -2.067 |
xy | 1.416 |
xz | 0.240 |
yz | 0.706 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.517 |
0.655 |
-0.149 |
y |
0.655 |
2.653 |
0.055 |
z |
-0.149 |
0.055 |
1.840 |
<r2> (average value of r
2) Å
2
<r2> |
62.286 |
(<r2>)1/2 |
7.892 |