Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1778 |
1715 |
0.00 |
|
|
|
2 |
Ag |
1203 |
1161 |
0.00 |
|
|
|
3 |
Ag |
645 |
622 |
0.00 |
|
|
|
4 |
Ag |
425 |
410 |
0.00 |
|
|
|
5 |
Ag |
290 |
280 |
0.00 |
|
|
|
6 |
Au |
373 |
360 |
1.08 |
|
|
|
7 |
Au |
135 |
130 |
0.03 |
|
|
|
8 |
Bg |
559 |
540 |
0.00 |
|
|
|
9 |
Bu |
1262 |
1218 |
270.05 |
|
|
|
10 |
Bu |
866 |
835 |
184.96 |
|
|
|
11 |
Bu |
425 |
410 |
1.66 |
|
|
|
12 |
Bu |
176 |
170 |
2.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4067.9 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3925.5 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 B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.137 |
|
|
|
2 |
C |
0.137 |
|
|
|
3 |
F |
-0.042 |
|
|
|
4 |
F |
-0.042 |
|
|
|
5 |
Cl |
-0.095 |
|
|
|
6 |
Cl |
-0.095 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.145 |
1.622 |
0.000 |
y |
1.622 |
-45.014 |
0.000 |
z |
0.000 |
0.000 |
-44.603 |
|
Traceless |
| x | y | z |
x |
-0.336 |
1.622 |
0.000 |
y |
1.622 |
-0.140 |
0.000 |
z |
0.000 |
0.000 |
0.476 |
|
Polar |
3z2-r2 | 0.953 |
x2-y2 | -0.130 |
xy | 1.622 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.418 |
2.196 |
0.000 |
y |
2.196 |
9.586 |
0.000 |
z |
0.000 |
0.000 |
4.088 |
<r2> (average value of r
2) Å
2
<r2> |
247.155 |
(<r2>)1/2 |
15.721 |