Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
1172 |
1166 |
0.00 |
|
|
|
2 |
Ag |
964 |
959 |
0.00 |
|
|
|
3 |
Ag |
655 |
652 |
0.00 |
|
|
|
4 |
Ag |
402 |
400 |
0.00 |
|
|
|
5 |
Ag |
334 |
332 |
0.00 |
|
|
|
6 |
Ag |
236 |
234 |
0.00 |
|
|
|
7 |
Au |
1093 |
1087 |
396.60 |
|
|
|
8 |
Au |
352 |
350 |
0.17 |
|
|
|
9 |
Au |
212 |
211 |
1.32 |
|
|
|
10 |
Au |
58 |
58 |
0.21 |
|
|
|
11 |
Bg |
1080 |
1075 |
0.00 |
|
|
|
12 |
Bg |
507 |
504 |
0.00 |
|
|
|
13 |
Bg |
301 |
300 |
0.00 |
|
|
|
14 |
Bu |
1052 |
1046 |
355.59 |
|
|
|
15 |
Bu |
774 |
770 |
412.00 |
|
|
|
16 |
Bu |
565 |
562 |
9.45 |
|
|
|
17 |
Bu |
402 |
400 |
0.15 |
|
|
|
18 |
Bu |
158 |
157 |
1.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5158.2 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 5130.9 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.220 |
|
|
|
2 |
C |
0.220 |
|
|
|
3 |
Cl |
0.158 |
|
|
|
4 |
Cl |
0.158 |
|
|
|
5 |
F |
-0.189 |
|
|
|
6 |
F |
-0.189 |
|
|
|
7 |
F |
-0.189 |
|
|
|
8 |
F |
-0.189 |
|
|
|
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 |
-54.252 |
-1.112 |
0.000 |
y |
-1.112 |
-58.552 |
0.000 |
z |
0.000 |
0.000 |
-58.819 |
|
Traceless |
| x | y | z |
x |
4.434 |
-1.112 |
0.000 |
y |
-1.112 |
-2.016 |
0.000 |
z |
0.000 |
0.000 |
-2.417 |
|
Polar |
3z2-r2 | -4.835 |
x2-y2 | 4.300 |
xy | -1.112 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.088 |
-0.883 |
0.000 |
y |
-0.883 |
7.236 |
0.000 |
z |
0.000 |
0.000 |
6.961 |
<r2> (average value of r
2) Å
2
<r2> |
325.103 |
(<r2>)1/2 |
18.031 |