Vibrational Frequencies calculated at SVWN/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' |
1948 |
1916 |
344.14 |
|
|
|
2 |
A' |
1154 |
1135 |
394.82 |
|
|
|
3 |
A' |
760 |
747 |
97.37 |
|
|
|
4 |
A' |
490 |
482 |
0.68 |
|
|
|
5 |
A' |
404 |
398 |
0.99 |
|
|
|
6 |
A" |
656 |
646 |
13.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2705.9 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 2661.8 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 SVWN/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.351 |
|
|
|
2 |
O |
-0.272 |
|
|
|
3 |
Cl |
0.057 |
|
|
|
4 |
F |
-0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.723 |
-0.855 |
0.000 |
1.120 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.763 |
1.489 |
0.000 |
y |
1.489 |
-28.493 |
0.000 |
z |
0.000 |
0.000 |
-26.519 |
|
Traceless |
| x | y | z |
x |
-1.257 |
1.489 |
0.000 |
y |
1.489 |
-0.852 |
0.000 |
z |
0.000 |
0.000 |
2.109 |
|
Polar |
3z2-r2 | 4.217 |
x2-y2 | -0.270 |
xy | 1.489 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.123 |
-0.037 |
0.000 |
y |
-0.037 |
5.042 |
0.000 |
z |
0.000 |
0.000 |
1.930 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |